All results from a given calculation for C₆H₁₂ (cis-1,2-dimethylcyclobutane)

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.923615
Energy at 298.15K
HF Energy	-235.923615
Nuclear repulsion energy	251.275789

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3104	2997	95.43
2	A'	3091	2984	48.72
3	A'	3081	2974	26.58
4	A'	3053	2947	18.15
5	A'	3045	2940	49.25
6	A'	3024	2920	41.94
7	A'	1509	1457	6.49
8	A'	1508	1456	7.61
9	A'	1503	1451	4.69
10	A'	1419	1370	6.39
11	A'	1367	1320	2.51
12	A'	1289	1245	0.22
13	A'	1256	1212	2.00
14	A'	1185	1144	0.85
15	A'	1118	1079	1.38
16	A'	1032	996	1.00
17	A'	982	948	1.09
18	A'	954	921	0.57
19	A'	896	865	0.38
20	A'	761	735	0.48
21	A'	739	713	1.31
22	A'	360	348	0.14
23	A'	271	261	0.01
24	A'	232	224	0.01
25	A"	3085	2978	14.35
26	A"	3080	2973	6.11
27	A"	3077	2971	42.70
28	A"	3043	2938	47.91
29	A"	3028	2924	8.71
30	A"	3019	2915	15.21
31	A"	1494	1442	2.13
32	A"	1493	1442	6.12
33	A"	1482	1431	2.58
34	A"	1411	1362	3.08
35	A"	1372	1325	1.95
36	A"	1297	1252	0.00
37	A"	1274	1230	0.08
38	A"	1244	1201	0.34
39	A"	1185	1144	0.07
40	A"	1116	1077	1.84
41	A"	1024	989	1.99
42	A"	902	870	0.11
43	A"	859	829	0.03
44	A"	677	653	0.89
45	A"	472	456	0.54
46	A"	339	327	0.00
47	A"	237	229	0.01
48	A"	92i	88i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36448.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35187.3 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 B3LYP/TZVP

A	B	C
0.13771	0.12617	0.07769

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	-0.039	0.787
C2	0.506	-0.039	-0.787
C3	-0.210	1.343	0.776
C4	-0.210	1.343	-0.776
C5	-0.210	-1.163	1.522
C6	-0.210	-1.163	-1.522
H7	1.525	0.035	1.173
H8	1.525	0.035	-1.173
H9	-1.205	1.327	1.225
H10	-1.205	1.327	-1.225
H11	0.354	2.155	1.237
H12	0.354	2.155	-1.237
H13	-1.249	-1.265	1.199
H14	-1.249	-1.265	-1.199
H15	0.283	-2.127	1.369
H16	-0.220	-0.966	2.598
H17	0.283	-2.127	-1.369
H18	-0.220	-0.966	-2.598

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5733	1.5566	2.2058	1.5221	2.6659	1.0928	2.2104	2.2335	2.9739	2.2453	2.9889	2.1800	2.9201	2.1788	2.1600	3.0093	3.5833
C2	1.5733		2.2058	1.5566	2.6659	1.5221	2.2104	1.0928	2.9739	2.2335	2.9889	2.2453	2.9201	2.1800	3.0093	3.5833	2.1788	2.1600
C3	1.5566	2.2058		1.5525	2.6147	3.4004	2.2087	2.9191	1.0920	2.2354	1.0908	2.2429	2.8389	3.4328	3.5544	2.9406	4.1092	4.0882
C4	2.2058	1.5566	1.5525		3.4004	2.6147	2.9191	2.2087	2.2354	1.0920	2.2429	1.0908	3.4328	2.8389	4.1092	4.0882	3.5544	2.9406
C5	1.5221	2.6659	2.6147	3.4004		3.0445	2.1378	3.4225	2.6984	3.8396	3.3779	4.3523	1.0926	2.9150	1.0933	1.0935	3.0876	4.1247
C6	2.6659	1.5221	3.4004	2.6147	3.0445		3.4225	2.1378	3.8396	2.6984	4.3523	3.3779	2.9150	1.0926	3.0876	4.1247	1.0933	1.0935
H7	1.0928	2.2104	2.2087	2.9191	2.1378	3.4225		2.3464	3.0212	3.8572	2.4228	3.4168	3.0641	3.8752	2.5015	2.4655	3.5614	4.2743
H8	2.2104	1.0928	2.9191	2.2087	3.4225	2.1378	2.3464		3.8572	3.0212	3.4168	2.4228	3.8752	3.0641	3.5614	4.2743	2.5015	2.4655
H9	2.2335	2.9739	1.0920	2.2354	2.6984	3.8396	3.0212	3.8572		2.4508	1.7651	3.0296	2.5930	3.5500	3.7640	2.8481	4.5694	4.5656
H10	2.9739	2.2335	2.2354	1.0920	3.8396	2.6984	3.8572	3.0212	2.4508		3.0296	1.7651	3.5500	2.5930	4.5694	4.5656	3.7640	2.8481
H11	2.2453	2.9889	1.0908	2.2429	3.3779	4.3523	2.4228	3.4168	1.7651	3.0296		2.4739	3.7773	4.4947	4.2846	3.4527	5.0133	4.9774
H12	2.9889	2.2453	2.2429	1.0908	4.3523	3.3779	3.4168	2.4228	3.0296	1.7651	2.4739		4.4947	3.7773	5.0133	4.9774	4.2846	3.4527
H13	2.1800	2.9201	2.8389	3.4328	1.0926	2.9150	3.0641	3.8752	2.5930	3.5500	3.7773	4.4947		2.3989	1.7659	1.7615	3.1126	3.9454
H14	2.9201	2.1800	3.4328	2.8389	2.9150	1.0926	3.8752	3.0641	3.5500	2.5930	4.4947	3.7773	2.3989		3.1126	3.9454	1.7659	1.7615
H15	2.1788	3.0093	3.5544	4.1092	1.0933	3.0876	2.5015	3.5614	3.7640	4.5694	4.2846	5.0133	1.7659	3.1126		1.7637	2.7387	4.1641
H16	2.1600	3.5833	2.9406	4.0882	1.0935	4.1247	2.4655	4.2743	2.8481	4.5656	3.4527	4.9774	1.7615	3.9454	1.7637		4.1641	5.1955
H17	3.0093	2.1788	4.1092	3.5544	3.0876	1.0933	3.5614	2.5015	4.5694	3.7640	5.0133	4.2846	3.1126	1.7659	2.7387	4.1641		1.7637
H18	3.5833	2.1600	4.0882	2.9406	4.1247	1.0935	4.2743	2.4655	4.5656	2.8481	4.9774	3.4527	3.9454	1.7615	4.1641	5.1955	1.7637

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.617		C1	C2	C6	118.900
C1	C2	H8	110.714		C1	C3	C4	90.383
C1	C3	H9	113.823		C1	C3	H11	114.877
C1	C5	H13	111.922		C1	C5	H15	111.784
C1	C5	H16	110.267		C2	C1	C3	89.617
C2	C1	C5	118.900		C2	C1	H7	110.714
C2	C4	C3	90.383		C2	C4	H10	113.823
C2	C4	H12	114.877		C2	C6	H14	111.922
C2	C6	H17	111.784		C2	C6	H18	110.267
C3	C1	C5	116.262		C3	C1	H7	111.760
C3	C4	H10	114.287		C3	C4	H12	114.983
C4	C2	C6	116.262		C4	C2	H8	111.760
C4	C3	H9	114.287		C4	C3	H11	114.983
C5	C1	H7	108.563		C6	C2	H8	108.563
H9	C3	H11	107.927		H10	C4	H12	107.927
H13	C5	H15	107.776		H13	C5	H16	107.367
H14	C6	H17	107.776		H14	C6	H18	107.367
H15	C5	H16	107.515		H17	C6	H18	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.047
2	C	-0.047
3	C	-0.247
4	C	-0.247
5	C	-0.391
6	C	-0.391
7	H	0.127
8	H	0.127
9	H	0.105
10	H	0.105
11	H	0.108
12	H	0.108
13	H	0.107
14	H	0.107
15	H	0.115
16	H	0.123
17	H	0.115
18	H	0.123

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

	x	y	z	Total
	0.173	-0.044	0.000	0.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.948 0.198 0.000 y 0.198 -41.209 0.000 z 0.000 0.000 -41.003

Traceless   x y z x 1.158 0.198 0.000 y 0.198 -0.733 0.000 z 0.000 0.000 -0.425

Polar 3z2-r2 -0.849 x2-y2 1.260 xy 0.198 xz 0.000 yz 0.000

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

	x	y	z
x	9.236	-0.074	0.000
y	-0.074	10.725	0.000
z	0.000	0.000	10.864

<r²> (average value of r²) Ų

<r2>	176.973
(<r2>)1/2	13.303

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.925016
Energy at 298.15K	-235.938418
HF Energy	-235.925016
Nuclear repulsion energy	252.271638

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3102	2995	88.58
2	A	3089	2982	26.88
3	A	3085	2979	51.80
4	A	3083	2976	3.35
5	A	3081	2975	40.95
6	A	3076	2969	30.63
7	A	3051	2946	25.49
8	A	3043	2938	53.94
9	A	3039	2934	34.15
10	A	3025	2920	10.82
11	A	3022	2918	38.87
12	A	3020	2915	20.32
13	A	1508	1456	3.48
14	A	1507	1455	3.13
15	A	1506	1453	8.89
16	A	1496	1444	1.57
17	A	1495	1443	8.60
18	A	1486	1434	2.09
19	A	1418	1369	6.78
20	A	1414	1365	3.97
21	A	1381	1333	2.28
22	A	1371	1323	2.74
23	A	1297	1252	0.56
24	A	1284	1240	0.92
25	A	1269	1225	0.32
26	A	1260	1216	0.79
27	A	1225	1182	0.87
28	A	1191	1149	0.09
29	A	1174	1133	1.45
30	A	1126	1087	1.53
31	A	1109	1071	1.78
32	A	1041	1005	1.57
33	A	1014	978	0.95
34	A	973	939	1.70
35	A	951	918	0.49
36	A	904	872	0.24
37	A	890	859	0.12
38	A	881	850	0.56
39	A	780	753	0.65
40	A	751	725	0.34
41	A	643	620	2.46
42	A	490	473	0.52
43	A	356	343	0.16
44	A	341	329	0.07
45	A	259	250	0.00
46	A	234	226	0.02
47	A	218	210	0.03
48	A	118	114	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36535.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35271.4 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 B3LYP/TZVP

A	B	C
0.14503	0.12076	0.07973

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	0.275	0.529
C2	-0.766	-0.208	0.483
C3	1.165	-1.079	-0.104
C4	-0.325	-1.461	-0.324
C5	1.107	1.521	-0.262
C6	-1.825	0.686	-0.151
H7	1.083	0.393	1.555
H8	-1.103	-0.486	1.485
H9	1.757	-0.984	-1.017
H10	-0.633	-1.431	-1.371
H11	1.701	-1.740	0.577
H12	-0.632	-2.423	0.090
H13	0.813	1.443	-1.311
H14	-1.552	0.978	-1.167
H15	0.641	2.419	0.151
H16	2.190	1.667	-0.237
H17	-1.983	1.600	0.428
H18	-2.782	0.160	-0.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5703	1.5569	2.2021	1.5238	2.6731	1.0928	2.2005	2.2437	2.8935	2.2385	3.0525	2.1816	2.9269	2.1789	2.1599	3.0188	3.5867
C2	1.5703		2.1984	1.5553	2.6554	1.5234	2.2203	1.0928	3.0365	2.2256	2.9063	2.2537	2.9050	2.1785	2.9980	3.5741	2.1796	2.1608
C3	1.5569	2.1984		1.5536	2.6050	3.4719	2.2196	2.8319	1.0921	2.2277	1.0909	2.2525	2.8180	3.5692	3.5458	2.9340	4.1675	4.1376
C4	2.2021	1.5553	1.5536		3.3088	2.6252	2.9922	2.1979	2.2455	1.0919	2.2350	1.0910	3.2720	2.8577	4.0267	4.0151	3.5621	2.9463
C5	1.5238	2.6554	2.6050	3.3088		3.0503	2.1390	3.4583	2.6960	3.6021	3.4195	4.3244	1.0929	2.8609	1.0927	1.0934	3.1670	4.1203
C6	2.6731	1.5234	3.4719	2.6252	3.0503		3.3841	2.1377	4.0459	2.7188	4.3416	3.3383	2.9795	1.0921	3.0285	4.1341	1.0936	1.0932
H7	1.0928	2.2203	2.2196	2.9922	2.1390	3.3841		2.3567	2.9946	3.8520	2.4267	3.6078	3.0652	3.8338	2.5047	2.4625	3.4824	4.2526
H8	2.2005	1.0928	2.8319	2.1979	3.4583	2.1377	2.3567		3.8323	3.0450	3.2031	2.4329	3.9000	3.0622	3.6408	4.2946	2.4981	2.4673
H9	2.2437	3.0365	1.0921	2.2455	2.6960	4.0459	2.9946	3.8323		2.4576	1.7655	3.0008	2.6211	3.8498	3.7670	2.7972	4.7702	4.7510
H10	2.8935	2.2256	2.2277	1.0919	3.6021	2.7188	3.8520	3.0450	2.4576		3.0565	1.7659	3.2183	2.5863	4.3316	4.3426	3.7748	2.9173
H11	2.2385	2.9063	1.0909	2.2350	3.4195	4.3416	2.4267	3.2031	1.7655	3.0565		2.4796	3.8068	4.5841	4.3134	3.5374	4.9752	4.9314
H12	3.0525	2.2537	2.2525	1.0910	4.3244	3.3383	3.6078	2.4329	3.0008	1.7659	2.4796		4.3587	3.7403	5.0065	4.9800	4.2569	3.3731
H13	2.1816	2.9050	2.8180	3.2720	1.0929	2.9795	3.0652	3.9000	2.6211	3.2183	3.8068	4.3587		2.4145	1.7663	1.7611	3.2967	3.9742
H14	2.9269	2.1785	3.5692	2.8577	2.8609	1.0921	3.8338	3.0622	3.8498	2.5863	4.5841	3.7403	2.4145		2.9362	3.9172	1.7661	1.7632
H15	2.1789	2.9980	3.5458	4.0267	1.0927	3.0285	2.5047	3.6408	3.7670	4.3316	4.3134	5.0065	1.7663	2.9362		1.7655	2.7624	4.1158
H16	2.1599	3.5741	2.9340	4.0151	1.0934	4.1341	2.4625	4.2946	2.7972	4.3426	3.5374	4.9800	1.7611	3.9172	1.7655		4.2265	5.1955
H17	3.0188	2.1796	4.1675	3.5621	3.1670	1.0936	3.4824	2.4981	4.7702	3.7748	4.9752	4.2569	3.2967	1.7661	2.7624	4.2265		1.7638
H18	3.5867	2.1608	4.1376	2.9463	4.1203	1.0932	4.2526	2.4673	4.7510	2.9173	4.9314	3.3731	3.9742	1.7632	4.1158	5.1955	1.7638

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.583		C1	C2	C6	119.534
C1	C2	H8	110.141		C1	C3	C4	90.138
C1	C3	H9	114.638		C1	C3	H11	114.279
C1	C5	H13	111.910		C1	C5	H15	111.711
C1	C5	H16	110.145		C2	C1	C3	89.334
C2	C1	C5	118.223		C2	C1	H7	111.714
C2	C4	C3	90.004		C2	C4	H10	113.278
C2	C4	H12	115.671		C2	C6	H14	111.738
C2	C6	H17	111.734		C2	C6	H18	110.259
C3	C1	C5	115.468		C3	C1	H7	112.618
C3	C4	H10	113.567		C3	C4	H12	115.693
C4	C2	C6	117.009		C4	C2	H8	110.986
C4	C3	H9	115.029		C4	C3	H11	114.233
C5	C1	H7	108.545		C6	C2	H8	108.467
H9	C3	H11	107.943		H10	C4	H12	107.992
H13	C5	H15	107.835		H13	C5	H16	107.313
H14	C6	H17	107.809		H14	C6	H18	107.582
H15	C5	H16	107.728		H17	C6	H18	107.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.033
2	C	-0.086
3	C	-0.273
4	C	-0.289
5	C	-0.412
6	C	-0.364
7	H	0.141
8	H	0.125
9	H	0.129
10	H	0.114
11	H	0.116
12	H	0.129
13	H	0.114
14	H	0.109
15	H	0.121
16	H	0.123
17	H	0.117
18	H	0.119

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

	x	y	z	Total
	-0.043	0.030	0.147	0.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.118 0.254 -0.129 y 0.254 -40.882 -0.271 z -0.129 -0.271 -40.111

Traceless   x y z x -0.621 0.254 -0.129 y 0.254 -0.268 -0.271 z -0.129 -0.271 0.889

Polar 3z2-r2 1.778 x2-y2 -0.236 xy 0.254 xz -0.129 yz -0.271

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

	x	y	z
x	11.049	-0.017	-0.003
y	-0.017	10.705	0.089
z	-0.003	0.089	9.369

<r²> (average value of r²) Ų

<r2>	175.169
(<r2>)1/2	13.235