CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-312.241104
Energy at 298.15K	-312.256622
HF Energy	-312.241104
Nuclear repulsion energy	315.731116

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3003	37.19
2	A₁	3070	2931	48.53
3	A₁	3058	2919	12.77
4	A₁	2972	2838	84.63
5	A₁	1540	1470	1.92
6	A₁	1510	1441	5.45
7	A₁	1494	1427	0.04
8	A₁	1463	1397	0.80
9	A₁	1413	1349	1.50
10	A₁	1340	1279	2.95
11	A₁	1185	1132	3.28
12	A₁	1086	1037	8.32
13	A₁	1034	987	14.15
14	A₁	928	886	7.17
15	A₁	434	415	0.34
16	A₁	321	306	0.18
17	A₁	103	98	0.17
18	A₂	3137	2995	0.00
19	A₂	3109	2968	0.00
20	A₂	2997	2862	0.00
21	A₂	1502	1434	0.00
22	A₂	1318	1258	0.00
23	A₂	1270	1213	0.00
24	A₂	1183	1130	0.00
25	A₂	895	855	0.00
26	A₂	763	729	0.00
27	A₂	232	221	0.00
28	A₂	139	133	0.00
29	A₂	76	73	0.00
30	B₁	3137	2995	99.99
31	B₁	3109	2968	7.74
32	B₁	2994	2858	105.91
33	B₁	1502	1434	12.87
34	B₁	1320	1260	0.83
35	B₁	1279	1221	4.01
36	B₁	1206	1152	3.59
37	B₁	908	866	2.88
38	B₁	765	730	4.17
39	B₁	234	223	0.31
40	B₁	160	152	4.40
41	B₁	57	54	0.21
42	B₂	3146	3003	18.54
43	B₂	3069	2930	3.35
44	B₂	3057	2919	36.44
45	B₂	2960	2826	14.02
46	B₂	1519	1450	10.49
47	B₂	1507	1438	0.16
48	B₂	1493	1425	1.51
49	B₂	1413	1349	36.21
50	B₂	1412	1348	6.06
51	B₂	1326	1266	14.18
52	B₂	1202	1147	244.60
53	B₂	1133	1081	0.75
54	B₂	1070	1021	0.06
55	B₂	906	865	1.82
56	B₂	517	493	4.81
57	B₂	247	236	0.60

Unscaled Zero Point Vibrational Energy (zpe) 42680.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 40747.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)

A	B	C
0.45489	0.02675	0.02600

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.169	-0.388
C3	0.000	-1.169	-0.388
C4	0.000	2.373	0.534
C5	0.000	-2.373	0.534
C6	0.000	3.688	-0.233
C7	0.000	-3.688	-0.233
H8	0.885	1.194	-1.047
H9	-0.885	1.194	-1.047
H10	-0.885	-1.194	-1.047
H11	0.885	-1.194	-1.047
H12	0.877	2.311	1.186
H13	-0.877	2.311	1.186
H14	-0.877	-2.311	1.186
H15	0.877	-2.311	1.186
H16	0.000	4.542	0.448
H17	-0.883	3.777	-0.874
H18	0.883	3.777	-0.874
H19	0.000	-4.542	0.448
H20	0.883	-3.777	-0.874
H21	-0.883	-3.777	-0.874

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4018	1.4018	2.3774	2.3774	3.7402	3.7402	2.0645	2.0645	2.0645	2.0645	2.5982	2.5982	2.5982	2.5982	4.5425	4.0782	4.0782	4.5425	4.0782	4.0782
C2	1.4018		2.3376	1.5160	3.6595	2.5244	4.8597	1.1037	1.1037	2.6077	2.6077	2.1330	2.1330	3.9186	3.9186	3.4753	2.7959	2.7959	5.7717	5.0472	5.0472
C3	1.4018	2.3376		3.6595	1.5160	4.8597	2.5244	2.6077	2.6077	1.1037	1.1037	3.9186	3.9186	2.1330	2.1330	5.7717	5.0472	5.0472	3.4753	2.7959	2.7959
C4	2.3774	1.5160	3.6595		4.7457	1.5229	6.1096	2.1611	2.1611	4.0003	4.0003	1.0947	1.0947	4.8100	4.8100	2.1710	2.1752	2.1752	6.9155	6.3701	6.3701
C5	2.3774	3.6595	1.5160	4.7457		6.1096	1.5229	4.0003	4.0003	2.1611	2.1611	4.8100	4.8100	1.0947	1.0947	6.9155	6.3701	6.3701	2.1710	2.1752	2.1752
C6	3.7402	2.5244	4.8597	1.5229	6.1096		7.3769	2.7690	2.7690	5.0282	5.0282	2.1632	2.1632	6.2274	6.2274	1.0923	1.0942	1.0942	8.2587	7.5445	7.5445
C7	3.7402	4.8597	2.5244	6.1096	1.5229	7.3769		5.0282	5.0282	2.7690	2.7690	6.2274	6.2274	2.1632	2.1632	8.2587	7.5445	7.5445	1.0923	1.0942	1.0942
H8	2.0645	1.1037	2.6077	2.1611	4.0003	2.7690	5.0282		1.7696	2.9722	2.3879	2.4964	3.0556	4.5139	4.1558	3.7720	3.1344	2.5886	5.9933	4.9737	5.2784
H9	2.0645	1.1037	2.6077	2.1611	4.0003	2.7690	5.0282	1.7696		2.3879	2.9722	3.0556	2.4964	4.1558	4.5139	3.7720	2.5886	3.1344	5.9933	5.2784	4.9737
H10	2.0645	2.6077	1.1037	4.0003	2.1611	5.0282	2.7690	2.9722	2.3879		1.7696	4.5139	4.1558	2.4964	3.0556	5.9933	4.9737	5.2784	3.7720	3.1344	2.5886
H11	2.0645	2.6077	1.1037	4.0003	2.1611	5.0282	2.7690	2.3879	2.9722	1.7696		4.1558	4.5139	3.0556	2.4964	5.9933	5.2784	4.9737	3.7720	2.5886	3.1344
H12	2.5982	2.1330	3.9186	1.0947	4.8100	2.1632	6.2274	2.4964	3.0556	4.5139	4.1558		1.7544	4.9444	4.6226	2.5079	3.0800	2.5278	6.9486	6.4270	6.6636
H13	2.5982	2.1330	3.9186	1.0947	4.8100	2.1632	6.2274	3.0556	2.4964	4.1558	4.5139	1.7544		4.6226	4.9444	2.5079	2.5278	3.0800	6.9486	6.6636	6.4270
H14	2.5982	3.9186	2.1330	4.8100	1.0947	6.2274	2.1632	4.5139	4.1558	2.4964	3.0556	4.9444	4.6226		1.7544	6.9486	6.4270	6.6636	2.5079	3.0800	2.5278
H15	2.5982	3.9186	2.1330	4.8100	1.0947	6.2274	2.1632	4.1558	4.5139	3.0556	2.4964	4.6226	4.9444	1.7544		6.9486	6.6636	6.4270	2.5079	2.5278	3.0800
H16	4.5425	3.4753	5.7717	2.1710	6.9155	1.0923	8.2587	3.7720	3.7720	5.9933	5.9933	2.5079	2.5079	6.9486	6.9486		1.7643	1.7643	9.0842	8.4694	8.4694
H17	4.0782	2.7959	5.0472	2.1752	6.3701	1.0942	7.5445	3.1344	2.5886	4.9737	5.2784	3.0800	2.5278	6.4270	6.6636	1.7643		1.7653	8.4694	7.7571	7.5535
H18	4.0782	2.7959	5.0472	2.1752	6.3701	1.0942	7.5445	2.5886	3.1344	5.2784	4.9737	2.5278	3.0800	6.6636	6.4270	1.7643	1.7653		8.4694	7.5535	7.7571
H19	4.5425	5.7717	3.4753	6.9155	2.1710	8.2587	1.0923	5.9933	5.9933	3.7720	3.7720	6.9486	6.9486	2.5079	2.5079	9.0842	8.4694	8.4694		1.7643	1.7643
H20	4.0782	5.0472	2.7959	6.3701	2.1752	7.5445	1.0942	4.9737	5.2784	3.1344	2.5886	6.4270	6.6636	3.0800	2.5278	8.4694	7.7571	7.5535	1.7643		1.7653
H21	4.0782	5.0472	2.7959	6.3701	2.1752	7.5445	1.0942	5.2784	4.9737	2.5886	3.1344	6.6636	6.4270	2.5278	3.0800	8.4694	7.5535	7.7571	1.7643	1.7653

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.074	O1	C2	H8	110.411
O1	C2	H9	110.411	O1	C3	C5	109.074
O1	C3	H10	110.411	O1	C3	H11	110.411
C2	O1	C3	112.984	C2	C4	C6	112.342
C2	C4	H12	108.498	C2	C4	H13	108.498
C3	C5	C7	112.342	C3	C5	H14	108.498
C3	C5	H15	108.498	C4	C2	H8	110.172
C4	C2	H9	110.172	C4	C6	H16	111.159
C4	C6	H17	111.383	C4	C6	H18	111.383
C5	C3	H10	110.172	C5	C3	H11	110.172
C5	C7	H19	111.159	C5	C7	H20	111.383
C5	C7	H21	111.383	C6	C4	H12	110.395
C6	C4	H13	110.395	C7	C5	H14	110.395
C7	C5	H15	110.395	H8	C2	H9	106.582
H10	C3	H11	106.582	H12	C4	H13	106.513
H14	C5	H15	106.513	H16	C6	H17	107.592
H16	C6	H18	107.592	H17	C6	H18	107.537
H19	C7	H20	107.592	H19	C7	H21	107.592
H20	C7	H21	107.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.282
2	C	-0.066
3	C	-0.066
4	C	-0.250
5	C	-0.250
6	C	-0.456
7	C	-0.456
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.145
17	H	0.142
18	H	0.142
19	H	0.145
20	H	0.142
21	H	0.142

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.817	0.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.091	0.000	0.000
y	0.000	-43.187	0.000
z	0.000	0.000	-46.261

Traceless
	x	y	z
x	-0.368	0.000	0.000
y	0.000	2.489	0.000
z	0.000	0.000	-2.122

Polar
3z²-r²	-4.243
x²-y²	-1.905
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.250	0.000	0.000
y	0.000	13.286	0.000
z	0.000	0.000	9.559

<r²> (average value of r²) Å²

<r²>	430.468
(<r²>)^1/2	20.748

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-312.241760
Energy at 298.15K	-312.257477
HF Energy	-312.241760
Nuclear repulsion energy	326.328346

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3018	4.61
2	A	3139	2997	49.87
3	A	3106	2966	10.83
4	A	3064	2925	2.18
5	A	3062	2924	7.07
6	A	3005	2869	6.63
7	A	2975	2840	91.87
8	A	1535	1465	3.48
9	A	1512	1443	3.52
10	A	1496	1429	6.03
11	A	1479	1412	0.95
12	A	1455	1389	3.46
13	A	1410	1346	2.09
14	A	1377	1315	0.40
15	A	1318	1258	3.43
16	A	1273	1215	0.26
17	A	1188	1135	8.43
18	A	1153	1101	10.12
19	A	1102	1052	6.05
20	A	967	923	5.41
21	A	923	882	6.21
22	A	914	873	0.01
23	A	753	719	0.08
24	A	484	462	0.09
25	A	334	319	0.29
26	A	267	255	0.65
27	A	165	158	0.04
28	A	112	107	0.01
29	A	46	44	0.00
30	B	3161	3018	44.14
31	B	3139	2997	23.36
32	B	3106	2966	23.35
33	B	3064	2925	73.00
34	B	3062	2923	35.04
35	B	3001	2865	99.51
36	B	2963	2829	14.01
37	B	1512	1443	0.01
38	B	1509	1441	13.29
39	B	1495	1428	6.93
40	B	1479	1412	3.53
41	B	1412	1348	18.34
42	B	1400	1336	31.94
43	B	1372	1310	17.47
44	B	1309	1249	3.68
45	B	1283	1225	7.06
46	B	1203	1149	156.57
47	B	1186	1132	30.64
48	B	1116	1066	13.65
49	B	1036	989	27.92
50	B	935	892	1.04
51	B	894	853	0.47
52	B	786	750	3.32
53	B	498	475	1.12
54	B	322	307	0.68
55	B	218	208	2.33
56	B	168	160	3.43
57	B	76	72	1.15

Unscaled Zero Point Vibrational Energy (zpe) 42738.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 40802.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)

A	B	C
0.17947	0.03750	0.03567

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.116
C2	0.022	1.171	0.889
C3	-0.022	-1.171	0.889
C4	0.000	2.372	-0.036
C5	0.000	-2.372	-0.036
C6	-1.266	2.449	-0.880
C7	1.266	-2.449	-0.880
H8	-0.849	1.196	1.567
H9	0.923	1.191	1.524
H10	0.849	-1.196	1.567
H11	-0.923	-1.191	1.524
H12	0.881	2.325	-0.685
H13	0.106	3.275	0.575
H14	-0.881	-2.325	-0.685
H15	-0.106	-3.275	0.575
H16	-1.240	3.306	-1.558
H17	-1.382	1.543	-1.478
H18	-2.154	2.548	-0.249
H19	1.240	-3.306	-1.558
H20	1.382	-1.543	-1.478
H21	2.154	-2.548	-0.249

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4028	1.4028	2.3773	2.3773	2.9311	2.9311	2.0625	2.0622	2.0625	2.0622	2.6121	3.3089	2.6121	3.3089	3.9074	2.6136	3.3567	3.9074	2.6136	3.3567
C2	1.4028		2.3416	1.5168	3.6619	2.5344	4.2161	1.1039	1.1025	2.5968	2.6218	2.1322	2.1296	3.9384	4.4588	3.4841	2.7772	2.8161	5.2446	3.8488	4.4351
C3	1.4028	2.3416		3.6619	1.5168	4.2161	2.5344	2.5968	2.6218	1.1039	1.1025	3.9384	4.4588	2.1322	2.1296	5.2446	3.8488	4.4351	3.4841	2.7772	2.8161
C4	2.3773	1.5168	3.6619		4.7449	1.5235	5.0555	2.1616	2.1639	4.0029	3.9980	1.0952	1.0953	4.8230	5.6816	2.1737	2.1627	2.1720	6.0078	4.3951	5.3757
C5	2.3773	3.6619	1.5168	4.7449		5.0555	1.5235	4.0029	3.9980	2.1616	2.1639	4.8230	5.6816	1.0952	1.0953	6.0078	4.3951	5.3757	2.1737	2.1627	2.1720
C6	2.9311	2.5344	4.2161	1.5235	5.0555		5.5129	2.7802	3.4865	4.8727	4.3756	2.1595	2.1644	4.7929	6.0187	1.0927	1.0916	1.0945	6.3127	4.8267	6.0880
C7	2.9311	4.2161	2.5344	5.0555	1.5235	5.5129		4.8727	4.3756	2.7802	3.4865	4.7929	6.0187	2.1595	2.1644	6.3127	4.8267	6.0880	1.0927	1.0916	1.0945
H8	2.0625	1.1039	2.5968	2.1616	4.0029	2.7802	4.8727		1.7725	2.9335	2.3885	3.0553	2.4938	4.1791	4.6397	3.7899	3.1102	2.6130	5.8643	4.6632	5.1318
H9	2.0622	1.1025	2.6218	2.1639	3.9980	3.4865	4.3756	1.7725		2.3885	3.0135	2.4834	2.4315	4.5272	4.6806	4.3187	3.8013	3.8023	5.4606	4.0862	4.3175
H10	2.0625	2.5968	1.1039	4.0029	2.1616	4.8727	2.7802	2.9335	2.3885		1.7725	4.1791	4.6397	3.0553	2.4938	5.8643	4.6632	5.1318	3.7899	3.1102	2.6130
H11	2.0622	2.6218	1.1025	3.9980	2.1639	4.3756	3.4865	2.3885	3.0135	1.7725		4.5272	4.6806	2.4834	2.4315	5.4606	4.0862	4.3175	4.3187	3.8013	3.8023
H12	2.6121	2.1322	3.9384	1.0952	4.8230	2.1595	4.7929	3.0553	2.4834	4.1791	4.5272		1.7579	4.9724	5.8243	2.4949	2.5222	3.0747	5.7089	3.9796	5.0553
H13	3.3089	2.1296	4.4588	1.0953	5.6816	2.1644	6.0187	2.4938	2.4315	4.6397	4.6806	1.7579		5.8243	6.5539	2.5226	3.0711	2.5138	7.0100	5.3901	6.2277
H14	2.6121	3.9384	2.1322	4.8230	1.0952	4.7929	2.1595	4.1791	4.5272	3.0553	2.4834	4.9724	5.8243		1.7579	5.7089	3.9796	5.0553	2.4949	2.5222	3.0747
H15	3.3089	4.4588	2.1296	5.6816	1.0953	6.0187	2.1644	4.6397	4.6806	2.4938	2.4315	5.8243	6.5539	1.7579		7.0100	5.3901	6.2277	2.5226	3.0711	2.5138
H16	3.9074	3.4841	5.2446	2.1737	6.0078	1.0927	6.3127	3.7899	4.3187	5.8643	5.4606	2.4949	2.5226	5.7089	7.0100		1.7704	1.7669	7.0611	5.5124	6.8922
H17	2.6136	2.7772	3.8488	2.1627	4.3951	1.0916	4.8267	3.1102	3.8013	4.6632	4.0862	2.5222	3.0711	3.9796	5.3901	1.7704		1.7660	5.5124	4.1419	5.5451
H18	3.3567	2.8161	4.4351	2.1720	5.3757	1.0945	6.0880	2.6130	3.8023	5.1318	4.3175	3.0747	2.5138	5.0553	6.2277	1.7669	1.7660		6.8922	5.5451	6.6736
H19	3.9074	5.2446	3.4841	6.0078	2.1737	6.3127	1.0927	5.8643	5.4606	3.7899	4.3187	5.7089	7.0100	2.4949	2.5226	7.0611	5.5124	6.8922		1.7704	1.7669
H20	2.6136	3.8488	2.7772	4.3951	2.1627	4.8267	1.0916	4.6632	4.0862	3.1102	3.8013	3.9796	5.3901	2.5222	3.0711	5.5124	4.1419	5.5451	1.7704		1.7660
H21	3.3567	4.4351	2.8161	5.3757	2.1720	6.0880	1.0945	5.1318	4.3175	2.6130	3.8023	5.0553	6.2277	3.0747	2.5138	6.8922	5.5451	6.6736	1.7669	1.7660

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.971	O1	C2	H8	110.164
O1	C2	H9	110.227	O1	C3	C5	108.971
O1	C3	H10	110.164	O1	C3	H11	110.227
C2	O1	C3	113.156	C2	C4	C6	112.940
C2	C4	H12	108.358	C2	C4	H13	108.150
C3	C5	C7	112.940	C3	C5	H14	108.358
C3	C5	H15	108.150	C4	C2	H8	110.145
C4	C2	H9	110.414	C4	C6	H16	111.305
C4	C6	H17	110.497	C4	C6	H18	111.065
C5	C3	H10	110.145	C5	C3	H11	110.414
C5	C7	H19	111.305	C5	C7	H20	110.497
C5	C7	H21	111.065	C6	C4	H12	110.023
C6	C4	H13	110.408	C7	C5	H14	110.023
C7	C5	H15	110.408	H8	C2	H9	106.908
H10	C3	H11	106.908	H12	C4	H13	106.743
H14	C5	H15	106.743	H16	C6	H17	108.293
H16	C6	H18	107.776	H17	C6	H18	107.770
H19	C7	H20	108.293	H19	C7	H21	107.776
H20	C7	H21	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.273
2	C	-0.075
3	C	-0.075
4	C	-0.257
5	C	-0.257
6	C	-0.439
7	C	-0.439
8	H	0.105
9	H	0.109
10	H	0.105
11	H	0.109
12	H	0.136
13	H	0.125
14	H	0.136
15	H	0.125
16	H	0.137
17	H	0.159
18	H	0.135
19	H	0.137
20	H	0.159
21	H	0.135

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.882	0.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.990	0.362	0.000
y	0.362	-43.417	0.000
z	0.000	0.000	-45.036

Traceless
	x	y	z
x	-1.763	0.362	0.000
y	0.362	2.097	0.000
z	0.000	0.000	-0.333

Polar
3z²-r²	-0.667
x²-y²	-2.573
xy	0.362
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.821	-0.547	0.000
y	-0.547	12.031	0.000
z	0.000	0.000	9.929

<r²> (average value of r²) Å²

<r²>	341.026
(<r²>)^1/2	18.467

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)