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 M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-312.150838
Energy at 298.15K	-312.166366
HF Energy	-312.150838
Nuclear repulsion energy	315.849825

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	2998	30.36
2	A₁	3076	2929	43.17
3	A₁	3059	2913	10.56
4	A₁	2986	2844	74.26
5	A₁	1540	1467	1.54
6	A₁	1511	1439	5.06
7	A₁	1494	1423	0.05
8	A₁	1469	1399	0.81
9	A₁	1411	1344	1.45
10	A₁	1339	1275	3.01
11	A₁	1190	1133	5.33
12	A₁	1095	1043	11.04
13	A₁	1046	996	10.69
14	A₁	931	886	6.71
15	A₁	444	423	0.63
16	A₁	324	308	0.20
17	A₁	103	98	0.18
18	A₂	3140	2991	0.00
19	A₂	3116	2968	0.00
20	A₂	3015	2872	0.00
21	A₂	1505	1433	0.00
22	A₂	1317	1254	0.00
23	A₂	1268	1208	0.00
24	A₂	1184	1127	0.00
25	A₂	891	848	0.00
26	A₂	759	723	0.00
27	A₂	235	224	0.00
28	A₂	136	129	0.00
29	A₂	75	72	0.00
30	B₁	3140	2991	93.38
31	B₁	3116	2968	3.41
32	B₁	3013	2869	100.25
33	B₁	1505	1433	12.65
34	B₁	1322	1259	1.41
35	B₁	1279	1218	4.21
36	B₁	1205	1148	4.32
37	B₁	905	862	2.65
38	B₁	762	726	2.45
39	B₁	240	228	0.48
40	B₁	151	144	4.36
41	B₁	56	53	0.19
42	B₂	3148	2998	17.46
43	B₂	3075	2929	3.00
44	B₂	3059	2913	28.67
45	B₂	2977	2835	12.04
46	B₂	1520	1447	10.83
47	B₂	1508	1436	0.47
48	B₂	1493	1422	1.02
49	B₂	1417	1350	41.76
50	B₂	1410	1343	6.94
51	B₂	1325	1262	12.52
52	B₂	1224	1165	239.39
53	B₂	1134	1080	0.78
54	B₂	1072	1021	0.03
55	B₂	908	865	1.69
56	B₂	520	496	4.94
57	B₂	249	237	0.68

Unscaled Zero Point Vibrational Energy (zpe) 42767.2 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 40731.5 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 M06-2X/6-31G(2df,p)

A	B	C
0.45115	0.02682	0.02605

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.398
C2	0.000	1.167	-0.379
C3	0.000	-1.167	-0.379
C4	0.000	2.375	0.539
C5	0.000	-2.375	0.539
C6	0.000	3.681	-0.248
C7	0.000	-3.681	-0.248
H8	0.886	1.190	-1.037
H9	-0.886	1.190	-1.037
H10	-0.886	-1.190	-1.037
H11	0.886	-1.190	-1.037
H12	0.879	2.318	1.188
H13	-0.879	2.318	1.188
H14	-0.879	-2.318	1.188
H15	0.879	-2.318	1.188
H16	0.000	4.546	0.418
H17	-0.883	3.753	-0.890
H18	0.883	3.753	-0.890
H19	0.000	-4.546	0.418
H20	0.883	-3.753	-0.890
H21	-0.883	-3.753	-0.890

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		1.4020	1.4020	2.3791	2.3791	3.7374	3.7374	2.0636	2.0636	2.0636	2.0636	2.6016	2.6016	2.6016	2.6016	4.5459	4.0651	4.0651	4.5459	4.0651	4.0651
C2	1.4020		2.3345	1.5166	3.6591	2.5172	4.8502	1.1038	1.1038	2.6027	2.6027	2.1333	2.1333	3.9207	3.9207	3.4713	2.7800	2.7800	5.7685	5.0252	5.0252
C3	1.4020	2.3345		3.6591	1.5166	4.8502	2.5172	2.6027	2.6027	1.1038	1.1038	3.9207	3.9207	2.1333	2.1333	5.7685	5.0252	5.0252	3.4713	2.7800	2.7800
C4	2.3791	1.5166	3.6591		4.7499	1.5249	6.1070	2.1612	2.1612	3.9969	3.9969	1.0944	1.0944	4.8181	4.8181	2.1743	2.1727	2.1727	6.9219	6.3542	6.3542
C5	2.3791	3.6591	1.5166	4.7499		6.1070	1.5249	3.9969	3.9969	2.1612	2.1612	4.8181	4.8181	1.0944	1.0944	6.9219	6.3542	6.3542	2.1743	2.1727	2.1727
C6	3.7374	2.5172	4.8502	1.5249	6.1070		7.3623	2.7591	2.7591	5.0134	5.0134	2.1669	2.1669	6.2305	6.2305	1.0917	1.0941	1.0941	8.2540	7.5141	7.5141
C7	3.7374	4.8502	2.5172	6.1070	1.5249	7.3623		5.0134	5.0134	2.7591	2.7591	6.2305	6.2305	2.1669	2.1669	8.2540	7.5141	7.5141	1.0917	1.0941	1.0941
H8	2.0636	1.1038	2.6027	2.1612	3.9969	2.7591	5.0134		1.7722	2.9672	2.3798	2.4943	3.0556	4.5130	4.1536	3.7635	3.1181	2.5675	5.9834	4.9453	5.2523
H9	2.0636	1.1038	2.6027	2.1612	3.9969	2.7591	5.0134	1.7722		2.3798	2.9672	3.0556	2.4943	4.1536	4.5130	3.7635	2.5675	3.1181	5.9834	5.2523	4.9453
H10	2.0636	2.6027	1.1038	3.9969	2.1612	5.0134	2.7591	2.9672	2.3798		1.7722	4.5130	4.1536	2.4943	3.0556	5.9834	4.9453	5.2523	3.7635	3.1181	2.5675
H11	2.0636	2.6027	1.1038	3.9969	2.1612	5.0134	2.7591	2.3798	2.9672	1.7722		4.1536	4.5130	3.0556	2.4943	5.9834	5.2523	4.9453	3.7635	2.5675	3.1181
H12	2.6016	2.1333	3.9207	1.0944	4.8181	2.1669	6.2305	2.4943	3.0556	4.5130	4.1536		1.7577	4.9571	4.6350	2.5162	3.0798	2.5259	6.9622	6.4166	6.6541
H13	2.6016	2.1333	3.9207	1.0944	4.8181	2.1669	6.2305	3.0556	2.4943	4.1536	4.5130	1.7577		4.6350	4.9571	2.5162	2.5259	3.0798	6.9622	6.6541	6.4166
H14	2.6016	3.9207	2.1333	4.8181	1.0944	6.2305	2.1669	4.5130	4.1536	2.4943	3.0556	4.9571	4.6350		1.7577	6.9622	6.4166	6.6541	2.5162	3.0798	2.5259
H15	2.6016	3.9207	2.1333	4.8181	1.0944	6.2305	2.1669	4.1536	4.5130	3.0556	2.4943	4.6350	4.9571	1.7577		6.9622	6.6541	6.4166	2.5162	2.5259	3.0798
H16	4.5459	3.4713	5.7685	2.1743	6.9219	1.0917	8.2540	3.7635	3.7635	5.9834	5.9834	2.5162	2.5162	6.9622	6.9622		1.7662	1.7662	9.0918	8.4479	8.4479
H17	4.0651	2.7800	5.0252	2.1727	6.3542	1.0941	7.5141	3.1181	2.5675	4.9453	5.2523	3.0798	2.5259	6.4166	6.6541	1.7662		1.7664	8.4479	7.7115	7.5064
H18	4.0651	2.7800	5.0252	2.1727	6.3542	1.0941	7.5141	2.5675	3.1181	5.2523	4.9453	2.5259	3.0798	6.6541	6.4166	1.7662	1.7664		8.4479	7.5064	7.7115
H19	4.5459	5.7685	3.4713	6.9219	2.1743	8.2540	1.0917	5.9834	5.9834	3.7635	3.7635	6.9622	6.9622	2.5162	2.5162	9.0918	8.4479	8.4479		1.7662	1.7662
H20	4.0651	5.0252	2.7800	6.3542	2.1727	7.5141	1.0941	4.9453	5.2523	3.1181	2.5675	6.4166	6.6541	3.0798	2.5259	8.4479	7.7115	7.5064	1.7662		1.7664
H21	4.0651	5.0252	2.7800	6.3542	2.1727	7.5141	1.0941	5.2523	4.9453	2.5675	3.1181	6.6541	6.4166	2.5259	3.0798	8.4479	7.5064	7.7115	1.7662	1.7664

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	109.142	O1	C2	H8	110.316
O1	C2	H9	110.316	O1	C3	C5	109.142
O1	C3	H10	110.316	O1	C3	H11	110.316
C2	O1	C3	112.730	C2	C4	C6	111.711
C2	C4	H12	108.497	C2	C4	H13	108.497
C3	C5	C7	111.711	C3	C5	H14	108.497
C3	C5	H15	108.497	C4	C2	H8	110.131
C4	C2	H9	110.131	C4	C6	H16	111.319
C4	C6	H17	111.046	C4	C6	H18	111.046
C5	C3	H10	110.131	C5	C3	H11	110.131
C5	C7	H19	111.319	C5	C7	H20	111.046
C5	C7	H21	111.046	C6	C4	H12	110.565
C6	C4	H13	110.565	C7	C5	H14	110.565
C7	C5	H15	110.565	H8	C2	H9	106.786
H10	C3	H11	106.786	H12	C4	H13	106.848
H14	C5	H15	106.848	H16	C6	H17	107.807
H16	C6	H18	107.807	H17	C6	H18	107.652
H19	C7	H20	107.807	H19	C7	H21	107.807
H20	C7	H21	107.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.320
2	C	-0.021
3	C	-0.021
4	C	-0.230
5	C	-0.230
6	C	-0.416
7	C	-0.416
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.134
17	H	0.129
18	H	0.129
19	H	0.134
20	H	0.129
21	H	0.129

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	-0.827	0.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.585	0.000	0.000
y	0.000	-43.499	0.000
z	0.000	0.000	-46.842

Traceless
	x	y	z
x	-0.415	0.000	0.000
y	0.000	2.715	0.000
z	0.000	0.000	-2.300

Polar
3z²-r²	-4.600
x²-y²	-2.087
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	9.389	0.000	0.000
y	0.000	13.213	0.000
z	0.000	0.000	9.607

<r²> (average value of r²) Å²

<r²>	429.790
(<r²>)^1/2	20.731

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-312.152226
Energy at 298.15K	-312.167898
HF Energy	-312.152226
Nuclear repulsion energy	327.135226

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3012	3.04
2	A	3141	2991	44.84
3	A	3114	2966	7.85
4	A	3070	2924	3.43
5	A	3063	2917	4.66
6	A	3026	2882	6.91
7	A	2991	2849	80.58
8	A	1535	1462	3.03
9	A	1511	1439	3.20
10	A	1497	1426	6.47
11	A	1478	1408	0.86
12	A	1460	1391	3.43
13	A	1411	1343	1.81
14	A	1375	1310	0.32
15	A	1314	1251	3.85
16	A	1274	1213	0.35
17	A	1192	1135	11.60
18	A	1156	1101	10.56
19	A	1106	1053	4.41
20	A	969	923	5.42
21	A	924	880	4.60
22	A	917	873	0.63
23	A	754	718	0.22
24	A	488	465	0.02
25	A	342	325	0.43
26	A	271	258	0.71
27	A	149	142	0.02
28	A	112	107	0.01
29	A	41	39	0.00
30	B	3162	3012	38.23
31	B	3141	2991	21.89
32	B	3114	2965	21.12
33	B	3070	2924	67.63
34	B	3063	2917	31.29
35	B	3023	2879	89.69
36	B	2982	2840	13.58
37	B	1513	1441	1.02
38	B	1508	1437	12.70
39	B	1496	1425	5.32
40	B	1478	1408	2.90
41	B	1412	1345	22.69
42	B	1404	1337	35.24
43	B	1371	1306	13.17
44	B	1306	1243	5.60
45	B	1286	1225	8.16
46	B	1221	1163	172.76
47	B	1187	1130	12.57
48	B	1116	1062	11.26
49	B	1035	985	21.04
50	B	934	889	1.15
51	B	899	856	0.46
52	B	785	748	2.41
53	B	502	478	1.09
54	B	325	309	0.69
55	B	224	213	2.68
56	B	151	144	2.91
57	B	65	62	1.15

Unscaled Zero Point Vibrational Energy (zpe) 42805.9 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 40768.4 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 M06-2X/6-31G(2df,p)

A	B	C
0.17725	0.03816	0.03621

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.121
C2	0.025	1.170	0.896
C3	-0.025	-1.170	0.896
C4	0.000	2.370	-0.033
C5	0.000	-2.370	-0.033
C6	-1.260	2.402	-0.892
C7	1.260	-2.402	-0.892
H8	-0.850	1.195	1.570
H9	0.926	1.186	1.531
H10	0.850	-1.195	1.570
H11	-0.926	-1.186	1.531
H12	0.889	2.332	-0.671
H13	0.076	3.279	0.573
H14	-0.889	-2.332	-0.671
H15	-0.076	-3.279	0.573
H16	-1.261	3.262	-1.565
H17	-1.332	1.492	-1.489
H18	-2.155	2.464	-0.264
H19	1.261	-3.262	-1.565
H20	1.332	-1.492	-1.489
H21	2.155	-2.464	-0.264

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		1.4038	1.4038	2.3751	2.3751	2.8960	2.8960	2.0611	2.0615	2.0611	2.0615	2.6188	3.3108	2.6188	3.3108	3.8830	2.5681	3.2957	3.8830	2.5681	3.2957
C2	1.4038		2.3411	1.5179	3.6604	2.5234	4.1819	1.1040	1.1020	2.5941	2.6186	2.1339	2.1341	3.9446	4.4622	3.4770	2.7634	2.7877	5.2187	3.8064	4.3692
C3	1.4038	2.3411		3.6604	1.5179	4.1819	2.5234	2.5941	2.6186	1.1040	1.1020	3.9446	4.4622	2.1339	2.1341	5.2187	3.8064	4.3692	3.4770	2.7634	2.7877
C4	2.3751	1.5179	3.6604		4.7400	1.5254	5.0102	2.1613	2.1692	4.0003	3.9934	1.0948	1.0950	4.8280	5.6820	2.1759	2.1601	2.1694	5.9715	4.3370	5.2972
C5	2.3751	3.6604	1.5179	4.7400		5.0102	1.5254	4.0003	3.9934	2.1613	2.1692	4.8280	5.6820	1.0948	1.0950	5.9715	4.3370	5.2972	2.1759	2.1601	2.1694
C6	2.8960	2.5234	4.1819	1.5254	5.0102		5.4259	2.7722	3.4826	4.8430	4.3425	2.1620	2.1677	4.7544	5.9855	1.0921	1.0915	1.0945	6.2370	4.7163	5.9780
C7	2.8960	4.1819	2.5234	5.0102	1.5254	5.4259		4.8430	4.3425	2.7722	3.4826	4.7544	5.9855	2.1620	2.1677	6.2370	4.7163	5.9780	1.0921	1.0915	1.0945
H8	2.0611	1.1040	2.5941	2.1613	4.0003	2.7722	4.8430		1.7758	2.9331	2.3825	3.0556	2.4888	4.1791	4.6489	3.7775	3.1111	2.5838	5.8441	4.6195	5.0773
H9	2.0615	1.1020	2.6186	2.1692	3.9934	3.4826	4.3425	1.7758		2.3825	3.0085	2.4828	2.4540	4.5297	4.6751	4.3222	3.7833	3.7876	5.4299	4.0570	4.2488
H10	2.0611	2.5941	1.1040	4.0003	2.1613	4.8430	2.7722	2.9331	2.3825		1.7758	4.1791	4.6489	3.0556	2.4888	5.8441	4.6195	5.0773	3.7775	3.1111	2.5838
H11	2.0615	2.6186	1.1020	3.9934	2.1692	4.3425	3.4826	2.3825	3.0085	1.7758		4.5297	4.6751	2.4828	2.4540	5.4299	4.0570	4.2488	4.3222	3.7833	3.7876
H12	2.6188	2.1339	3.9446	1.0948	4.8280	2.1620	4.7544	3.0556	2.4828	4.1791	4.5297		1.7616	4.9921	5.8280	2.5078	2.5119	3.0740	5.6777	3.9359	4.9767
H13	3.3108	2.1341	4.4622	1.0950	5.6820	2.1677	5.9855	2.4888	2.4540	4.6489	4.6751	1.7616		5.8280	6.5599	2.5218	3.0706	2.5186	6.9830	5.3471	6.1644
H14	2.6188	3.9446	2.1339	4.8280	1.0948	4.7544	2.1620	4.1791	4.5297	3.0556	2.4828	4.9921	5.8280		1.7616	5.6777	3.9359	4.9767	2.5078	2.5119	3.0740
H15	3.3108	4.4622	2.1341	5.6820	1.0950	5.9855	2.1677	4.6489	4.6751	2.4888	2.4540	5.8280	6.5599	1.7616		6.9830	5.3471	6.1644	2.5218	3.0706	2.5186
H16	3.8830	3.4770	5.2187	2.1759	5.9715	1.0921	6.2370	3.7775	4.3222	5.8441	5.4299	2.5078	2.5218	5.6777	6.9830		1.7732	1.7688	6.9950	5.4159	6.7932
H17	2.5681	2.7634	3.8064	2.1601	4.3370	1.0915	4.7163	3.1111	3.7833	4.6195	4.0570	2.5119	3.0706	3.9359	5.3471	1.7732		1.7670	5.4159	4.0001	5.4135
H18	3.2957	2.7877	4.3692	2.1694	5.2972	1.0945	5.9780	2.5838	3.7876	5.0773	4.2488	3.0740	2.5186	4.9767	6.1644	1.7688	1.7670		6.7932	5.4135	6.5462
H19	3.8830	5.2187	3.4770	5.9715	2.1759	6.2370	1.0921	5.8441	5.4299	3.7775	4.3222	5.6777	6.9830	2.5078	2.5218	6.9950	5.4159	6.7932		1.7732	1.7688
H20	2.5681	3.8064	2.7634	4.3370	2.1601	4.7163	1.0915	4.6195	4.0570	3.1111	3.7833	3.9359	5.3471	2.5119	3.0706	5.4159	4.0001	5.4135	1.7732		1.7670
H21	3.2957	4.3692	2.7877	5.2972	2.1694	5.9780	1.0945	5.0773	4.2488	2.5838	3.7876	4.9767	6.1644	3.0740	2.5186	6.7932	5.4135	6.5462	1.7688	1.7670

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	108.697	O1	C2	H8	109.970
O1	C2	H9	110.126	O1	C3	C5	108.697
O1	C3	H10	109.970	O1	C3	H11	110.126
C2	O1	C3	112.986	C2	C4	C6	112.023
C2	C4	H12	108.435	C2	C4	H13	108.442
C3	C5	C7	112.023	C3	C5	H14	108.435
C3	C5	H15	108.442	C4	C2	H8	110.039
C4	C2	H9	110.786	C4	C6	H16	111.385
C4	C6	H17	110.165	C4	C6	H18	110.724
C5	C3	H10	110.039	C5	C3	H11	110.786
C5	C7	H19	111.385	C5	C7	H20	110.165
C5	C7	H21	110.724	C6	C4	H12	110.112
C6	C4	H13	110.556	C7	C5	H14	110.112
C7	C5	H15	110.556	H8	C2	H9	107.217
H10	C3	H11	107.217	H12	C4	H13	107.119
H14	C5	H15	107.119	H16	C6	H17	108.596
H16	C6	H18	107.991	H17	C6	H18	107.871
H19	C7	H20	108.596	H19	C7	H21	107.991
H20	C7	H21	107.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.311
2	C	-0.033
3	C	-0.033
4	C	-0.234
5	C	-0.234
6	C	-0.399
7	C	-0.399
8	H	0.092
9	H	0.098
10	H	0.092
11	H	0.098
12	H	0.124
13	H	0.113
14	H	0.124
15	H	0.113
16	H	0.125
17	H	0.148
18	H	0.122
19	H	0.125
20	H	0.148
21	H	0.122

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	0.887	0.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.493	0.327	0.000
y	0.327	-43.853	0.000
z	0.000	0.000	-45.512

Traceless
	x	y	z
x	-1.811	0.327	0.000
y	0.327	2.149	0.000
z	0.000	0.000	-0.339

Polar
3z²-r²	-0.677
x²-y²	-2.640
xy	0.327
xz	0.000
yz	0.000

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

	x	y	z
x	9.903	-0.529	0.000
y	-0.529	12.015	0.000
z	0.000	0.000	9.972

<r²> (average value of r²) Å²

<r²>	337.113
(<r²>)^1/2	18.361

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

using model chemistry: M06-2X/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: M06-2X/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)