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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-312.204009
Energy at 298.15K	-312.219489
HF Energy	-312.204009
Nuclear repulsion energy	315.099982

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3005	39.11
2	A₁	3051	2934	50.63
3	A₁	3040	2923	12.22
4	A₁	2953	2839	86.70
5	A₁	1532	1473	1.72
6	A₁	1502	1444	5.15
7	A₁	1487	1430	0.04
8	A₁	1453	1396	1.01
9	A₁	1405	1350	1.52
10	A₁	1333	1281	2.70
11	A₁	1176	1131	2.86
12	A₁	1076	1034	7.47
13	A₁	1022	982	14.99
14	A₁	923	888	7.01
15	A₁	432	415	0.33
16	A₁	319	306	0.19
17	A₁	102	98	0.17
18	A₂	3118	2997	0.00
19	A₂	3090	2970	0.00
20	A₂	2976	2862	0.00
21	A₂	1494	1436	0.00
22	A₂	1310	1260	0.00
23	A₂	1262	1214	0.00
24	A₂	1176	1131	0.00
25	A₂	892	857	0.00
26	A₂	760	731	0.00
27	A₂	231	222	0.00
28	A₂	139	133	0.00
29	A₂	77	74	0.00
30	B₁	3118	2998	103.22
31	B₁	3090	2971	8.66
32	B₁	2973	2858	108.89
33	B₁	1494	1436	12.47
34	B₁	1312	1262	0.72
35	B₁	1271	1222	3.93
36	B₁	1199	1153	3.60
37	B₁	904	869	2.85
38	B₁	762	733	4.16
39	B₁	232	223	0.27
40	B₁	158	152	4.33
41	B₁	56	54	0.22
42	B₂	3126	3005	18.94
43	B₂	3051	2933	3.75
44	B₂	3040	2923	37.54
45	B₂	2940	2827	14.79
46	B₂	1511	1453	10.01
47	B₂	1499	1441	0.05
48	B₂	1486	1428	1.70
49	B₂	1405	1350	13.58
50	B₂	1402	1348	26.20
51	B₂	1318	1267	15.09
52	B₂	1184	1138	245.86
53	B₂	1125	1081	0.57
54	B₂	1061	1020	0.06
55	B₂	900	866	1.75
56	B₂	513	493	4.73
57	B₂	247	237	0.59

Unscaled Zero Point Vibrational Energy (zpe) 42415.1 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 40777.9 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 B3PW91/6-31G(2df,p)

A	B	C
0.45390	0.02663	0.02588

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

Geometric Data calculated at B3PW91/6-31G(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	1.172	-0.390
C3	0.000	-1.172	-0.390
C4	0.000	2.377	0.534
C5	0.000	-2.377	0.534
C6	0.000	3.697	-0.231
C7	0.000	-3.697	-0.231
H8	0.886	1.197	-1.050
H9	-0.886	1.197	-1.050
H10	-0.886	-1.197	-1.050
H11	0.886	-1.197	-1.050
H12	0.878	2.315	1.187
H13	-0.878	2.315	1.187
H14	-0.878	-2.315	1.187
H15	0.878	-2.315	1.187
H16	0.000	4.550	0.454
H17	-0.884	3.788	-0.873
H18	0.884	3.788	-0.873
H19	0.000	-4.550	0.454
H20	0.884	-3.788	-0.873
H21	-0.884	-3.788	-0.873

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		1.4052	1.4052	2.3821	2.3821	3.7483	3.7483	2.0688	2.0688	2.0688	2.0688	2.6027	2.6027	2.6027	2.6027	4.5506	4.0882	4.0882	4.5506	4.0882	4.0882
C2	1.4052		2.3439	1.5187	3.6676	2.5302	4.8717	1.1053	1.1053	2.6143	2.6143	2.1365	2.1365	3.9266	3.9266	3.4818	2.8032	2.8032	5.7839	5.0612	5.0612
C3	1.4052	2.3439		3.6676	1.5187	4.8717	2.5302	2.6143	2.6143	1.1053	1.1053	3.9266	3.9266	2.1365	2.1365	5.7839	5.0612	5.0612	3.4818	2.8032	2.8032
C4	2.3821	1.5187	3.6676		4.7549	1.5255	6.1226	2.1649	2.1649	4.0091	4.0091	1.0962	1.0962	4.8187	4.8187	2.1741	2.1792	2.1792	6.9280	6.3853	6.3853
C5	2.3821	3.6676	1.5187	4.7549		6.1226	1.5255	4.0091	4.0091	2.1649	2.1649	4.8187	4.8187	1.0962	1.0962	6.9280	6.3853	6.3853	2.1741	2.1792	2.1792
C6	3.7483	2.5302	4.8717	1.5255	6.1226		7.3943	2.7757	2.7757	5.0410	5.0410	2.1662	2.1662	6.2396	6.2396	1.0939	1.0957	1.0957	8.2756	7.5644	7.5644
C7	3.7483	4.8717	2.5302	6.1226	1.5255	7.3943		5.0410	5.0410	2.7757	2.7757	6.2396	6.2396	2.1662	2.1662	8.2756	7.5644	7.5644	1.0939	1.0957	1.0957
H8	2.0688	1.1053	2.6143	2.1649	4.0091	2.7757	5.0410		1.7721	2.9790	2.3947	2.5009	3.0606	4.5228	4.1645	3.7798	3.1425	2.5968	6.0066	4.9885	5.2932
H9	2.0688	1.1053	2.6143	2.1649	4.0091	2.7757	5.0410	1.7721		2.3947	2.9790	3.0606	2.5009	4.1645	4.5228	3.7798	2.5968	3.1425	6.0066	5.2932	4.9885
H10	2.0688	2.6143	1.1053	4.0091	2.1649	5.0410	2.7757	2.9790	2.3947		1.7721	4.5228	4.1645	2.5009	3.0606	6.0066	4.9885	5.2932	3.7798	3.1425	2.5968
H11	2.0688	2.6143	1.1053	4.0091	2.1649	5.0410	2.7757	2.3947	2.9790	1.7721		4.1645	4.5228	3.0606	2.5009	6.0066	5.2932	4.9885	3.7798	2.5968	3.1425
H12	2.6027	2.1365	3.9266	1.0962	4.8187	2.1662	6.2396	2.5009	3.0606	4.5228	4.1645		1.7564	4.9525	4.6306	2.5107	3.0847	2.5320	6.9601	6.4415	6.6781
H13	2.6027	2.1365	3.9266	1.0962	4.8187	2.1662	6.2396	3.0606	2.5009	4.1645	4.5228	1.7564		4.6306	4.9525	2.5107	2.5320	3.0847	6.9601	6.6781	6.4415
H14	2.6027	3.9266	2.1365	4.8187	1.0962	6.2396	2.1662	4.5228	4.1645	2.5009	3.0606	4.9525	4.6306		1.7564	6.9601	6.4415	6.6781	2.5107	3.0847	2.5320
H15	2.6027	3.9266	2.1365	4.8187	1.0962	6.2396	2.1662	4.1645	4.5228	3.0606	2.5009	4.6306	4.9525	1.7564		6.9601	6.6781	6.4415	2.5107	2.5320	3.0847
H16	4.5506	3.4818	5.7839	2.1741	6.9280	1.0939	8.2756	3.7798	3.7798	6.0066	6.0066	2.5107	2.5107	6.9601	6.9601		1.7665	1.7665	9.1002	8.4891	8.4891
H17	4.0882	2.8032	5.0612	2.1792	6.3853	1.0957	7.5644	3.1425	2.5968	4.9885	5.2932	3.0847	2.5320	6.4415	6.6781	1.7665		1.7675	8.4891	7.7795	7.5761
H18	4.0882	2.8032	5.0612	2.1792	6.3853	1.0957	7.5644	2.5968	3.1425	5.2932	4.9885	2.5320	3.0847	6.6781	6.4415	1.7665	1.7675		8.4891	7.5761	7.7795
H19	4.5506	5.7839	3.4818	6.9280	2.1741	8.2756	1.0939	6.0066	6.0066	3.7798	3.7798	6.9601	6.9601	2.5107	2.5107	9.1002	8.4891	8.4891		1.7665	1.7665
H20	4.0882	5.0612	2.8032	6.3853	2.1792	7.5644	1.0957	4.9885	5.2932	3.1425	2.5968	6.4415	6.6781	3.0847	2.5320	8.4891	7.7795	7.5761	1.7665		1.7675
H21	4.0882	5.0612	2.8032	6.3853	2.1792	7.5644	1.0957	5.2932	4.9885	2.5968	3.1425	6.6781	6.4415	2.5320	3.0847	8.4891	7.5761	7.7795	1.7665	1.7675

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	109.056	O1	C2	H8	110.412
O1	C2	H9	110.412	O1	C3	C5	109.056
O1	C3	H10	110.412	O1	C3	H11	110.412
C2	O1	C3	113.028	C2	C4	C6	112.437
C2	C4	H12	108.503	C2	C4	H13	108.503
C3	C5	C7	112.437	C3	C5	H14	108.503
C3	C5	H15	108.503	C4	C2	H8	110.189
C4	C2	H9	110.189	C4	C6	H16	111.134
C4	C6	H17	111.428	C4	C6	H18	111.428
C5	C3	H10	110.189	C5	C3	H11	110.189
C5	C7	H19	111.134	C5	C7	H20	111.428
C5	C7	H21	111.428	C6	C4	H12	110.359
C6	C4	H13	110.359	C7	C5	H14	110.359
C7	C5	H15	110.359	H8	C2	H9	106.565
H10	C3	H11	106.565	H12	C4	H13	106.475
H14	C5	H15	106.475	H16	C6	H17	107.564
H16	C6	H18	107.564	H17	C6	H18	107.522
H19	C7	H20	107.564	H19	C7	H21	107.564
H20	C7	H21	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.269
2	C	-0.065
3	C	-0.065
4	C	-0.243
5	C	-0.243
6	C	-0.449
7	C	-0.449
8	H	0.102
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.133
13	H	0.133
14	H	0.133
15	H	0.133
16	H	0.142
17	H	0.139
18	H	0.139
19	H	0.142
20	H	0.139
21	H	0.139

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	-0.805	0.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.145	0.000	0.000
y	0.000	-43.223	0.000
z	0.000	0.000	-46.303

Traceless
	x	y	z
x	-0.382	0.000	0.000
y	0.000	2.501	0.000
z	0.000	0.000	-2.119

Polar
3z²-r²	-4.238
x²-y²	-1.922
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	9.320	0.000	0.000
y	0.000	13.432	0.000
z	0.000	0.000	9.632

<r²> (average value of r²) Å²

<r²>	432.283
(<r²>)^1/2	20.791

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-312.204476
Energy at 298.15K	-312.220146
HF Energy	-312.204476
Nuclear repulsion energy	325.491515

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3021	5.46
2	A	3120	2999	50.75
3	A	3087	2967	11.49
4	A	3046	2928	1.03
5	A	3045	2928	8.60
6	A	2983	2868	6.76
7	A	2955	2841	94.10
8	A	1527	1468	3.24
9	A	1504	1446	3.42
10	A	1489	1431	5.87
11	A	1471	1414	0.89
12	A	1446	1390	3.82
13	A	1401	1347	1.85
14	A	1370	1317	0.61
15	A	1311	1260	3.16
16	A	1264	1216	0.21
17	A	1180	1134	7.37
18	A	1144	1100	9.86
19	A	1093	1050	6.25
20	A	959	922	5.68
21	A	919	883	6.37
22	A	907	872	0.12
23	A	749	720	0.10
24	A	481	462	0.10
25	A	331	318	0.27
26	A	265	254	0.66
27	A	165	159	0.04
28	A	110	106	0.01
29	A	46	44	0.00
30	B	3142	3021	44.98
31	B	3120	2999	24.90
32	B	3086	2967	24.51
33	B	3046	2928	85.78
34	B	3045	2927	23.92
35	B	2979	2864	103.87
36	B	2943	2829	14.57
37	B	1504	1446	0.24
38	B	1501	1443	12.49
39	B	1488	1430	7.02
40	B	1471	1414	3.36
41	B	1403	1349	18.15
42	B	1390	1336	29.80
43	B	1365	1313	18.95
44	B	1301	1251	3.12
45	B	1275	1225	6.89
46	B	1188	1142	119.39
47	B	1177	1131	65.60
48	B	1108	1065	15.73
49	B	1030	990	30.16
50	B	930	894	1.02
51	B	886	852	0.40
52	B	782	751	3.21
53	B	494	475	1.10
54	B	321	308	0.66
55	B	216	207	2.18
56	B	167	161	3.47
57	B	75	72	1.13

Unscaled Zero Point Vibrational Energy (zpe) 42467.9 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 40828.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.17945	0.03718	0.03539

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.114
C2	0.021	1.174	0.889
C3	-0.021	-1.174	0.889
C4	0.000	2.379	-0.036
C5	0.000	-2.379	-0.036
C6	-1.269	2.465	-0.879
C7	1.269	-2.465	-0.879
H8	-0.852	1.198	1.567
H9	0.922	1.194	1.526
H10	0.852	-1.198	1.567
H11	-0.922	-1.194	1.526
H12	0.881	2.330	-0.687
H13	0.112	3.281	0.579
H14	-0.881	-2.330	-0.687
H15	-0.112	-3.281	0.579
H16	-1.240	3.327	-1.554
H17	-1.391	1.562	-1.483
H18	-2.158	2.566	-0.246
H19	1.240	-3.327	-1.554
H20	1.391	-1.562	-1.483
H21	2.158	-2.566	-0.246

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		1.4062	1.4062	2.3837	2.3837	2.9451	2.9451	2.0668	2.0665	2.0668	2.0665	2.6171	3.3154	2.6171	3.3154	3.9223	2.6315	3.3721	3.9223	2.6315	3.3721
C2	1.4062		2.3474	1.5193	3.6708	2.5413	4.2335	1.1056	1.1042	2.6030	2.6271	2.1356	2.1319	3.9464	4.4671	3.4914	2.7874	2.8240	5.2631	3.8710	4.4542
C3	1.4062	2.3474		3.6708	1.5193	4.2335	2.5413	2.6030	2.6271	1.1056	1.1042	3.9464	4.4671	2.1356	2.1319	5.2631	3.8710	4.4542	3.4914	2.7874	2.8240
C4	2.3837	1.5193	3.6708		4.7579	1.5260	5.0780	2.1652	2.1668	4.0114	4.0071	1.0967	1.0969	4.8352	5.6941	2.1768	2.1670	2.1759	6.0327	4.4226	5.3996
C5	2.3837	3.6708	1.5193	4.7579		5.0780	1.5260	4.0114	4.0071	2.1652	2.1668	4.8352	5.6941	1.0967	1.0969	6.0327	4.4226	5.3996	2.1768	2.1670	2.1759
C6	2.9451	2.5413	4.2335	1.5260	5.0780		5.5448	2.7862	3.4935	4.8890	4.3928	2.1628	2.1672	4.8150	6.0398	1.0943	1.0930	1.0960	6.3473	4.8635	6.1201
C7	2.9451	4.2335	2.5413	5.0780	1.5260	5.5448		4.8890	4.3928	2.7862	3.4935	4.8150	6.0398	2.1628	2.1672	6.3473	4.8635	6.1201	1.0943	1.0930	1.0960
H8	2.0668	1.1056	2.6030	2.1652	4.0114	2.7862	4.8890		1.7747	2.9405	2.3938	3.0601	2.4984	4.1872	4.6462	3.7970	3.1185	2.6200	5.8810	4.6851	5.1495
H9	2.0665	1.1042	2.6271	2.1668	4.0071	3.4935	4.3928	1.7747		2.3938	3.0176	2.4882	2.4311	4.5357	4.6895	4.3253	3.8134	3.8094	5.4792	4.1075	4.3369
H10	2.0668	2.6030	1.1056	4.0114	2.1652	4.8890	2.7862	2.9405	2.3938		1.7747	4.1872	4.6462	3.0601	2.4984	5.8810	4.6851	5.1495	3.7970	3.1185	2.6200
H11	2.0665	2.6271	1.1042	4.0071	2.1668	4.3928	3.4935	2.3938	3.0176	1.7747		4.5357	4.6895	2.4882	2.4311	5.4792	4.1075	4.3369	4.3253	3.8134	3.8094
H12	2.6171	2.1356	3.9464	1.0967	4.8352	2.1628	4.8150	3.0601	2.4882	4.1872	4.5357		1.7596	4.9831	5.8373	2.4984	2.5270	3.0796	5.7343	4.0057	5.0796
H13	3.3154	2.1319	4.4671	1.0969	5.6941	2.1672	6.0398	2.4984	2.4311	4.6462	4.6895	1.7596		5.8373	6.5654	2.5248	3.0759	2.5180	7.0339	5.4165	6.2494
H14	2.6171	3.9464	2.1356	4.8352	1.0967	4.8150	2.1628	4.1872	4.5357	3.0601	2.4882	4.9831	5.8373		1.7596	5.7343	4.0057	5.0796	2.4984	2.5270	3.0796
H15	3.3154	4.4671	2.1319	5.6941	1.0969	6.0398	2.1672	4.6462	4.6895	2.4984	2.4311	5.8373	6.5654	1.7596		7.0339	5.4165	6.2494	2.5248	3.0759	2.5180
H16	3.9223	3.4914	5.2631	2.1768	6.0327	1.0943	6.3473	3.7970	4.3253	5.8810	5.4792	2.4984	2.5248	5.7343	7.0339		1.7723	1.7690	7.1000	5.5516	6.9265
H17	2.6315	2.7874	3.8710	2.1670	4.4226	1.0930	4.8635	3.1185	3.8134	4.6851	4.1075	2.5270	3.0759	4.0057	5.4165	1.7723		1.7682	5.5516	4.1826	5.5823
H18	3.3721	2.8240	4.4542	2.1759	5.3996	1.0960	6.1201	2.6200	3.8094	5.1495	4.3369	3.0796	2.5180	5.0796	6.2494	1.7690	1.7682		6.9265	5.5823	6.7056
H19	3.9223	5.2631	3.4914	6.0327	2.1768	6.3473	1.0943	5.8810	5.4792	3.7970	4.3253	5.7343	7.0339	2.4984	2.5248	7.1000	5.5516	6.9265		1.7723	1.7690
H20	2.6315	3.8710	2.7874	4.4226	2.1670	4.8635	1.0930	4.6851	4.1075	3.1185	3.8134	4.0057	5.4165	2.5270	3.0759	5.5516	4.1826	5.5823	1.7723		1.7682
H21	3.3721	4.4542	2.8240	5.3996	2.1759	6.1201	1.0960	5.1495	4.3369	2.6200	3.8094	5.0796	6.2494	3.0796	2.5180	6.9265	5.5823	6.7056	1.7690	1.7682

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	109.070	O1	C2	H8	110.168
O1	C2	H9	110.227	O1	C3	C5	109.070
O1	C3	H10	110.168	O1	C3	H11	110.227
C2	O1	C3	113.156	C2	C4	C6	113.125
C2	C4	H12	108.362	C2	C4	H13	108.066
C3	C5	C7	113.125	C3	C5	H14	108.362
C3	C5	H15	108.066	C4	C2	H8	110.149
C4	C2	H9	110.360	C4	C6	H16	111.283
C4	C6	H17	110.572	C4	C6	H18	111.105
C5	C3	H10	110.149	C5	C3	H11	110.360
C5	C7	H19	111.283	C5	C7	H20	110.572
C5	C7	H21	111.105	C6	C4	H12	110.022
C6	C4	H13	110.359	C7	C5	H14	110.022
C7	C5	H15	110.359	H8	C2	H9	106.852
H10	C3	H11	106.852	H12	C4	H13	106.673
H14	C5	H15	106.673	H16	C6	H17	108.249
H16	C6	H18	107.736	H17	C6	H18	107.756
H19	C7	H20	108.249	H19	C7	H21	107.736
H20	C7	H21	107.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.261
2	C	-0.073
3	C	-0.073
4	C	-0.249
5	C	-0.249
6	C	-0.432
7	C	-0.432
8	H	0.102
9	H	0.105
10	H	0.102
11	H	0.105
12	H	0.133
13	H	0.122
14	H	0.133
15	H	0.122
16	H	0.134
17	H	0.156
18	H	0.132
19	H	0.134
20	H	0.156
21	H	0.132

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	0.867	0.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.033	0.362	0.000
y	0.362	-43.453	0.000
z	0.000	0.000	-45.098

Traceless
	x	y	z
x	-1.757	0.362	0.000
y	0.362	2.113	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.711
x²-y²	-2.580
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	9.897	-0.557	0.000
y	-0.557	12.163	0.000
z	0.000	0.000	10.006

<r²> (average value of r²) Å²

<r²>	343.386
(<r²>)^1/2	18.531

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

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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