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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.764687
Energy at 298.15K
HF Energy	-235.764687
Nuclear repulsion energy	251.195434

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 B97D3/6-311+G(3df,2p)

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'	3049	3010	106.29
2	A'	3037	2997	53.36
3	A'	3027	2988	26.65
4	A'	2994	2955	23.41
5	A'	2985	2946	57.80
6	A'	2965	2926	52.17
7	A'	1480	1461	6.58
8	A'	1474	1455	6.67
9	A'	1465	1446	2.94
10	A'	1382	1365	4.04
11	A'	1328	1311	3.61
12	A'	1252	1236	0.07
13	A'	1223	1207	1.75
14	A'	1154	1139	0.46
15	A'	1094	1080	1.61
16	A'	1006	993	0.71
17	A'	959	946	1.13
18	A'	937	925	0.37
19	A'	877	866	0.40
20	A'	744	734	0.40
21	A'	722	712	1.10
22	A'	353	349	0.15
23	A'	281	277	0.01
24	A'	224	222	0.01
25	A"	3030	2991	14.83
26	A"	3024	2985	4.61
27	A"	3023	2984	50.16
28	A"	2983	2944	55.35
29	A"	2967	2929	10.71
30	A"	2959	2921	19.94
31	A"	1461	1442	0.33
32	A"	1460	1442	7.29
33	A"	1447	1428	1.58
34	A"	1373	1355	2.30
35	A"	1334	1316	3.25
36	A"	1259	1243	0.06
37	A"	1240	1224	0.02
38	A"	1216	1200	0.34
39	A"	1156	1141	0.05
40	A"	1088	1074	1.12
41	A"	1002	989	1.91
42	A"	878	867	0.07
43	A"	840	829	0.00
44	A"	659	651	0.88
45	A"	459	453	0.52
46	A"	329	325	0.00
47	A"	232	229	0.01
48	A"	108i	106i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35662.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 35198.5 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 B97D3/6-311+G(3df,2p)

A	B	C
0.13744	0.12658	0.07792

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-0.038	0.787
C2	0.511	-0.038	-0.787
C3	-0.211	1.342	0.777
C4	-0.211	1.342	-0.777
C5	-0.211	-1.164	1.515
C6	-0.211	-1.164	-1.515
H7	1.532	0.037	1.178
H8	1.532	0.037	-1.178
H9	-1.209	1.320	1.228
H10	-1.209	1.320	-1.228
H11	0.350	2.159	1.240
H12	0.350	2.159	-1.240
H13	-1.253	-1.254	1.187
H14	-1.253	-1.254	-1.187
H15	0.276	-2.132	1.353
H16	-0.223	-0.973	2.594
H17	0.276	-2.132	-1.353
H18	-0.223	-0.973	-2.594

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5741	1.5580	2.2077	1.5227	2.6621	1.0960	2.2157	2.2350	2.9768	2.2494	2.9939	2.1792	2.9129	2.1817	2.1631	3.0031	3.5842
C2	1.5741		2.2077	1.5580	2.6621	1.5227	2.2157	1.0960	2.9768	2.2350	2.9939	2.2494	2.9129	2.1792	3.0031	3.5842	2.1817	2.1631
C3	1.5580	2.2077		1.5543	2.6125	3.3961	2.2148	2.9269	1.0950	2.2397	1.0938	2.2474	2.8274	3.4180	3.5554	2.9433	4.1043	4.0899
C4	2.2077	1.5580	1.5543		3.3961	2.6125	2.9269	2.2148	2.2397	1.0950	2.2474	1.0938	3.4180	2.8274	4.1043	4.0899	3.5554	2.9433
C5	1.5227	2.6621	2.6125	3.3961		3.0291	2.1436	3.4249	2.6917	3.8320	3.3815	4.3527	1.0955	2.8963	1.0961	1.0965	3.0653	4.1132
C6	2.6621	1.5227	3.3961	2.6125	3.0291		3.4249	2.1436	3.8320	2.6917	4.3527	3.3815	2.8963	1.0955	3.0653	4.1132	1.0961	1.0965
H7	1.0960	2.2157	2.2148	2.9269	2.1436	3.4249		2.3556	3.0269	3.8662	2.4307	3.4278	3.0696	3.8746	2.5122	2.4713	3.5614	4.2813
H8	2.2157	1.0960	2.9269	2.2148	3.4249	2.1436	2.3556		3.8662	3.0269	3.4278	2.4307	3.8746	3.0696	3.5614	4.2813	2.5122	2.4713
H9	2.2350	2.9768	1.0950	2.2397	2.6917	3.8320	3.0269	3.8662		2.4559	1.7705	3.0373	2.5745	3.5294	3.7597	2.8451	4.5584	4.5647
H10	2.9768	2.2350	2.2397	1.0950	3.8320	2.6917	3.8662	3.0269	2.4559		3.0373	1.7705	3.5294	2.5745	4.5584	4.5647	3.7597	2.8451
H11	2.2494	2.9939	1.0938	2.2474	3.3815	4.3527	2.4307	3.4278	1.7705	3.0373		2.4799	3.7713	4.4842	4.2935	3.4604	5.0143	4.9841
H12	2.9939	2.2494	2.2474	1.0938	4.3527	3.3815	3.4278	2.4307	3.0373	1.7705	2.4799		4.4842	3.7713	5.0143	4.9841	4.2935	3.4604
H13	2.1792	2.9129	2.8274	3.4180	1.0955	2.8963	3.0696	3.8746	2.5745	3.5294	3.7713	4.4842		2.3731	1.7709	1.7664	3.0913	3.9285
H14	2.9129	2.1792	3.4180	2.8274	2.8963	1.0955	3.8746	3.0696	3.5294	2.5745	4.4842	3.7713	2.3731		3.0913	3.9285	1.7709	1.7664
H15	2.1817	3.0031	3.5554	4.1043	1.0961	3.0653	2.5122	3.5614	3.7597	4.5584	4.2935	5.0143	1.7709	3.0913		1.7704	2.7053	4.1438
H16	2.1631	3.5842	2.9433	4.0899	1.0965	4.1132	2.4713	4.2813	2.8451	4.5647	3.4604	4.9841	1.7664	3.9285	1.7704		4.1438	5.1884
H17	3.0031	2.1817	4.1043	3.5554	3.0653	1.0961	3.5614	2.5122	4.5584	3.7597	5.0143	4.2935	3.0913	1.7709	2.7053	4.1438		1.7704
H18	3.5842	2.1631	4.0899	2.9433	4.1132	1.0965	4.2813	2.4713	4.5647	2.8451	4.9841	3.4604	3.9285	1.7664	4.1438	5.1884	1.7704

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.528		C1	C2	C6	118.899
C1	C2	H8	111.124		C1	C3	C4	90.472
C1	C3	H9	113.627		C1	C3	H11	114.702
C1	C5	H13	111.775		C1	C5	H15	112.157
C1	C5	H16	110.638		C2	C1	C3	89.528
C2	C1	C5	118.899		C2	C1	H7	111.124
C2	C4	C3	90.472		C2	C4	H10	113.627
C2	C4	H12	114.702		C2	C6	H14	111.775
C2	C6	H17	112.157		C2	C6	H18	110.638
C3	C1	C5	115.849		C3	C1	H7	111.718
C3	C4	H10	114.795		C3	C4	H12	114.432
C4	C2	C6	115.849		C4	C2	H8	111.718
C4	C3	H9	114.795		C4	C3	H11	114.432
C5	C1	H7	108.676		C6	C2	H8	108.676
H9	C3	H11	108.196		H10	C4	H12	108.196
H13	C5	H15	107.534		H13	C5	H16	107.096
H14	C6	H17	107.534		H14	C6	H18	107.096
H15	C5	H16	107.391		H17	C6	H18	107.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.169
2	C	0.169
3	C	-0.276
4	C	-0.276
5	C	-0.525
6	C	-0.525
7	H	0.065
8	H	0.065
9	H	0.106
10	H	0.106
11	H	0.109
12	H	0.109
13	H	0.125
14	H	0.125
15	H	0.115
16	H	0.114
17	H	0.115
18	H	0.114

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

	x	y	z	Total
	0.178	-0.043	0.000	0.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.838 0.192 0.000 y 0.192 -41.122 0.000 z 0.000 0.000 -40.943

Traceless   x y z x 1.194 0.192 0.000 y 0.192 -0.731 0.000 z 0.000 0.000 -0.463

Polar 3z2-r2 -0.926 x2-y2 1.283 xy 0.192 xz 0.000 yz 0.000

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

	x	y	z
x	9.744	-0.052	0.000
y	-0.052	11.588	0.000
z	0.000	0.000	11.688

<r²> (average value of r²) Ų

<r2>	176.684
(<r2>)1/2	13.292

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.766508
Energy at 298.15K	-235.779810
HF Energy	-235.766508
Nuclear repulsion energy	252.286477

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 B97D3/6-311+G(3df,2p)

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	3047	3007	100.81
2	A	3035	2996	29.60
3	A	3032	2993	45.98
4	A	3028	2989	47.71
5	A	3027	2988	10.08
6	A	3022	2983	33.61
7	A	2992	2953	26.35
8	A	2985	2946	68.11
9	A	2979	2941	42.81
10	A	2966	2927	20.97
11	A	2963	2925	40.62
12	A	2961	2922	27.48
13	A	1477	1458	1.85
14	A	1476	1457	9.42
15	A	1470	1451	2.55
16	A	1463	1444	1.34
17	A	1463	1444	7.53
18	A	1452	1433	1.57
19	A	1384	1366	4.64
20	A	1378	1360	3.06
21	A	1343	1325	3.42
22	A	1333	1316	3.92
23	A	1259	1243	0.30
24	A	1248	1232	0.73
25	A	1233	1217	0.13
26	A	1228	1212	0.54
27	A	1194	1179	0.86
28	A	1163	1148	0.12
29	A	1142	1127	1.03
30	A	1103	1089	1.75
31	A	1083	1069	1.06
32	A	1018	1005	1.46
33	A	988	975	0.63
34	A	950	938	1.73
35	A	932	920	0.32
36	A	884	873	0.17
37	A	871	859	0.07
38	A	861	850	0.64
39	A	766	756	0.45
40	A	735	726	0.21
41	A	626	617	2.51
42	A	480	474	0.50
43	A	351	346	0.16
44	A	335	331	0.06
45	A	261	258	0.01
46	A	241	237	0.01
47	A	210	208	0.04
48	A	124	122	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35780.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 35315.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14550	0.12065	0.08015

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.625	0.430	0.580
C2	-0.703	-0.391	0.433
C3	1.390	-0.823	0.059
C4	0.053	-1.373	-0.502
C5	0.752	1.642	-0.336
C6	-1.974	0.278	-0.064
H7	0.860	0.727	1.609
H8	-0.906	-0.892	1.389
H9	2.201	-0.641	-0.654
H10	-0.087	-1.109	-1.556
H11	1.776	-1.439	0.877
H12	-0.150	-2.442	-0.385
H13	0.559	1.380	-1.383
H14	-1.816	0.775	-1.027
H15	0.050	2.436	-0.057
H16	1.765	2.056	-0.282
H17	-2.337	1.031	0.646
H18	-2.773	-0.461	-0.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5686	1.5577	2.1801	1.5249	2.6821	1.0962	2.1780	2.2703	2.7278	2.2156	3.1278	2.1816	2.9428	2.1815	2.1653	3.0227	3.5984
C2	1.5686		2.1702	1.5531	2.6163	1.5198	2.2533	1.0974	3.1111	2.2029	2.7285	2.2768	2.8336	2.1748	2.9663	3.5491	2.1760	2.1655
C3	1.5577	2.1702		1.5519	2.5768	3.5421	2.2545	2.6540	1.0949	2.2081	1.0944	2.2789	2.7608	3.7435	3.5253	2.9233	4.2036	4.1868
C4	2.1801	1.5531	1.5519		3.1003	2.6510	3.0857	2.1740	2.2746	1.0954	2.2085	1.0941	2.9350	2.8955	3.8354	3.8400	3.5790	2.9844
C5	1.5249	2.6163	2.5768	3.1003		3.0608	2.1525	3.4849	2.7230	3.1246	3.4667	4.1833	1.0958	2.7972	1.0957	1.0960	3.2984	4.1068
C6	2.6821	1.5198	3.5421	2.6510	3.0608		3.3219	2.1492	4.3156	2.7769	4.2309	3.2910	3.0616	1.0951	2.9588	4.1467	1.0966	1.0965
H7	1.0962	2.2533	2.2545	3.0857	2.1525	3.3219		2.4057	2.9647	3.7798	2.4633	3.8782	3.0768	3.7567	2.5203	2.4825	3.3527	4.2292
H8	2.1780	1.0974	2.6540	2.1740	3.4849	2.1492	2.4057		3.7263	3.0641	2.7848	2.4742	3.8713	3.0726	3.7517	4.3148	2.5090	2.4895
H9	2.2703	3.1111	1.0949	2.2746	2.7230	4.3156	2.9647	3.7263		2.5037	1.7779	2.9736	2.7039	4.2756	3.8015	2.7576	5.0076	4.9974
H10	2.7278	2.2029	2.2081	1.0954	3.1246	2.7769	3.7798	3.0641	2.5037		3.0825	1.7755	2.5778	2.6113	3.8515	3.8827	3.8066	3.0770
H11	2.2156	2.7285	1.0944	2.2085	3.4667	4.2309	2.4633	2.7848	1.7779	3.0825		2.5118	3.8126	4.6296	4.3439	3.6829	4.8033	4.7762
H12	3.1278	2.2768	2.2789	1.0941	4.1833	3.2910	3.8782	2.4742	2.9736	1.7755	2.5118		4.0136	3.6795	4.8933	4.8904	4.2318	3.2921
H13	2.1816	2.8336	2.7608	2.9350	1.0958	3.0616	3.0768	3.8713	2.7039	2.5778	3.8126	4.0136		2.4771	1.7697	1.7670	3.5533	3.9861
H14	2.9428	2.1748	3.7435	2.8955	2.7972	1.0951	3.7567	3.0726	4.2756	2.6113	4.6296	3.6795	2.4771		2.6799	3.8760	1.7707	1.7677
H15	2.1815	2.9663	3.5253	3.8354	1.0957	2.9588	2.5203	3.7517	3.8015	3.8515	4.3439	4.8933	1.7697	2.6799		1.7713	2.8574	4.0473
H16	2.1653	3.5491	2.9233	3.8400	1.0960	4.1467	2.4825	4.3148	2.7576	3.8827	3.6829	4.8904	1.7670	3.8760	1.7713		4.3291	5.1902
H17	3.0227	2.1760	4.2036	3.5790	3.2984	1.0966	3.3527	2.5090	5.0076	3.8066	4.8033	4.2318	3.5533	1.7707	2.8574	4.3291		1.7702
H18	3.5984	2.1655	4.1868	2.9844	4.1068	1.0965	4.2292	2.4895	4.9974	3.0770	4.7762	3.2921	3.9861	1.7677	4.0473	5.1902	1.7702

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.464		C1	C2	C6	119.907
C1	C2	H8	110.089		C1	C3	C4	90.184
C1	C3	H9	114.496		C1	C3	H11	114.365
C1	C5	H13	111.851		C1	C5	H15	112.095
C1	C5	H16	110.436		C2	C1	C3	89.250
C2	C1	C5	118.297		C2	C1	H7	111.918
C2	C4	C3	90.113		C2	C4	H10	112.994
C2	C4	H12	115.829		C2	C6	H14	111.798
C2	C6	H17	112.085		C2	C6	H18	110.592
C3	C1	C5	114.890		C3	C1	H7	112.909
C3	C4	H10	113.736		C3	C4	H12	115.854
C4	C2	C6	116.972		C4	C2	H8	110.886
C4	C3	H9	115.333		C4	C3	H11	114.197
C5	C1	H7	108.629		C6	C2	H8	108.385
H9	C3	H11	107.739		H10	C4	H12	107.745
H13	C5	H15	107.608		H13	C5	H16	107.005
H14	C6	H17	107.596		H14	C6	H18	107.160
H15	C5	H16	107.606		H17	C6	H18	107.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.027
2	C	0.151
3	C	-0.086
4	C	-0.362
5	C	-0.522
6	C	-0.440
7	H	0.062
8	H	0.083
9	H	0.101
10	H	0.118
11	H	0.111
12	H	0.106
13	H	0.119
14	H	0.131
15	H	0.123
16	H	0.114
17	H	0.110
18	H	0.110

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

	x	y	z	Total
	-0.047	0.021	0.149	0.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.104 0.241 -0.111 y 0.241 -40.814 -0.267 z -0.111 -0.267 -40.017

Traceless   x y z x -0.688 0.241 -0.111 y 0.241 -0.254 -0.267 z -0.111 -0.267 0.942

Polar 3z2-r2 1.884 x2-y2 -0.290 xy 0.241 xz -0.111 yz -0.267

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

	x	y	z
x	11.819	-0.062	0.028
y	-0.062	11.416	0.071
z	0.028	0.071	9.887

<r²> (average value of r²) Ų

<r2>	174.732
(<r2>)1/2	13.219