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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-234.239774
Energy at 298.15K
HF Energy	-234.239774
Nuclear repulsion energy	252.360735

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 HF/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'	3242	2946	158.18
2	A'	3228	2933	54.56
3	A'	3213	2920	42.55
4	A'	3196	2904	9.17
5	A'	3185	2894	68.39
6	A'	3160	2871	46.11
7	A'	1631	1482	0.50
8	A'	1625	1476	7.17
9	A'	1623	1475	7.66
10	A'	1541	1400	4.27
11	A'	1486	1351	2.24
12	A'	1415	1286	0.15
13	A'	1369	1244	1.13
14	A'	1292	1174	0.49
15	A'	1192	1083	0.83
16	A'	1106	1005	0.70
17	A'	1053	957	0.61
18	A'	1015	922	0.93
19	A'	968	880	0.08
20	A'	813	738	0.42
21	A'	788	716	0.85
22	A'	385	350	0.07
23	A'	298	270	0.02
24	A'	251	228	0.00
25	A"	3220	2926	19.99
26	A"	3213	2919	4.94
27	A"	3208	2915	68.45
28	A"	3179	2888	65.23
29	A"	3167	2878	7.17
30	A"	3154	2866	16.94
31	A"	1612	1465	3.29
32	A"	1609	1462	2.54
33	A"	1600	1454	2.06
34	A"	1537	1397	2.17
35	A"	1485	1349	1.82
36	A"	1423	1293	0.59
37	A"	1386	1259	0.01
38	A"	1344	1221	0.25
39	A"	1282	1165	0.02
40	A"	1208	1097	1.60
41	A"	1094	994	0.78
42	A"	968	880	0.10
43	A"	924	839	0.17
44	A"	730	663	0.61
45	A"	504	458	0.20
46	A"	363	330	0.00
47	A"	254	230	0.01
48	A"	100i	91i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38719.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35180.1 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 HF/TZVP

A	B	C
0.13889	0.12699	0.07824

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.504	-0.038	0.781
C2	0.504	-0.038	-0.781
C3	-0.210	1.337	0.773
C4	-0.210	1.337	-0.773
C5	-0.210	-1.160	1.520
C6	-0.210	-1.160	-1.520
H7	1.515	0.035	1.167
H8	1.515	0.035	-1.167
H9	-1.198	1.323	1.219
H10	-1.198	1.323	-1.219
H11	0.351	2.143	1.229
H12	0.351	2.143	-1.229
H13	-1.243	-1.260	1.204
H14	-1.243	-1.260	-1.204
H15	0.281	-2.116	1.366
H16	-0.213	-0.959	2.588
H17	0.281	-2.116	-1.366
H18	-0.213	-0.959	-2.588

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5627	1.5493	2.1947	1.5210	2.6579	1.0847	2.1962	2.2231	2.9582	2.2322	2.9706	2.1733	2.9132	2.1697	2.1507	2.9961	3.5655
C2	1.5627		2.1947	1.5493	2.6579	1.5210	2.1962	1.0847	2.9582	2.2231	2.9706	2.2322	2.9132	2.1733	2.9961	3.5655	2.1697	2.1507
C3	1.5493	2.1947		1.5463	2.6059	3.3900	2.1965	2.9040	1.0843	2.2236	1.0832	2.2305	2.8279	3.4236	3.5372	2.9265	4.0910	4.0702
C4	2.1947	1.5493	1.5463		3.3900	2.6059	2.9040	2.1965	2.2236	1.0843	2.2305	1.0832	3.4236	2.8279	4.0910	4.0702	3.5372	2.9265
C5	1.5210	2.6579	2.6059	3.3900		3.0403	2.1282	3.4095	2.6892	3.8265	3.3630	4.3341	1.0847	2.9153	1.0856	1.0861	3.0796	4.1126
C6	2.6579	1.5210	3.3900	2.6059	3.0403		3.4095	2.1282	3.8265	2.6892	4.3341	3.3630	2.9153	1.0847	3.0796	4.1126	1.0856	1.0861
H7	1.0847	2.1962	2.1965	2.9040	2.1282	3.4095		2.3338	3.0039	3.8356	2.4087	3.3970	3.0472	3.8609	2.4880	2.4486	3.5448	4.2513
H8	2.1962	1.0847	2.9040	2.1965	3.4095	2.1282	2.3338		3.8356	3.0039	3.3970	2.4087	3.8609	3.0472	3.5448	4.2513	2.4880	2.4486
H9	2.2231	2.9582	1.0843	2.2236	2.6892	3.8265	3.0039	3.8356		2.4374	1.7534	3.0111	2.5836	3.5419	3.7462	2.8378	4.5489	4.5461
H10	2.9582	2.2231	2.2236	1.0843	3.8265	2.6892	3.8356	3.0039	2.4374		3.0111	1.7534	3.5419	2.5836	4.5489	4.5461	3.7462	2.8378
H11	2.2322	2.9706	1.0832	2.2305	3.3630	4.3341	2.4087	3.3970	1.7534	3.0111		2.4586	3.7583	4.4773	4.2617	3.4337	4.9879	4.9511
H12	2.9706	2.2322	2.2305	1.0832	4.3341	3.3630	3.3970	2.4087	3.0111	1.7534	2.4586		4.4773	3.7583	4.9879	4.9511	4.2617	3.4337
H13	2.1733	2.9132	2.8279	3.4236	1.0847	2.9153	3.0472	3.8609	2.5836	3.5419	3.7583	4.4773		2.4084	1.7548	1.7503	3.1079	3.9405
H14	2.9132	2.1733	3.4236	2.8279	2.9153	1.0847	3.8609	3.0472	3.5419	2.5836	4.4773	3.7583	2.4084		3.1079	3.9405	1.7548	1.7503
H15	2.1697	2.9961	3.5372	4.0910	1.0856	3.0796	2.4880	3.5448	3.7462	4.5489	4.2617	4.9879	1.7548	3.1079		1.7532	2.7319	4.1487
H16	2.1507	3.5655	2.9265	4.0702	1.0861	4.1126	2.4486	4.2513	2.8378	4.5461	3.4337	4.9511	1.7503	3.9405	1.7532		4.1487	5.1751
H17	2.9961	2.1697	4.0910	3.5372	3.0796	1.0856	3.5448	2.4880	4.5489	3.7462	4.9879	4.2617	3.1079	1.7548	2.7319	4.1487		1.7532
H18	3.5655	2.1507	4.0702	2.9265	4.1126	1.0861	4.2513	2.4486	4.5461	2.8378	4.9511	3.4337	3.9405	1.7503	4.1487	5.1751	1.7532

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.697		C1	C2	C6	119.061
C1	C2	H8	110.822		C1	C3	C4	90.303
C1	C3	H9	113.989		C1	C3	H11	114.818
C1	C5	H13	111.945		C1	C5	H15	111.598
C1	C5	H16	110.049		C2	C1	C3	89.697
C2	C1	C5	119.061		C2	C1	H7	110.822
C2	C4	C3	90.303		C2	C4	H10	113.989
C2	C4	H12	114.818		C2	C6	H14	111.945
C2	C6	H17	111.598		C2	C6	H18	110.049
C3	C1	C5	116.148		C3	C1	H7	111.795
C3	C4	H10	114.262		C3	C4	H12	114.903
C4	C2	C6	116.148		C4	C2	H8	111.795
C4	C3	H9	114.262		C4	C3	H11	114.903
C5	C1	H7	108.355		C6	C2	H8	108.355
H9	C3	H11	107.985		H10	C4	H12	107.985
H13	C5	H15	107.913		H13	C5	H16	107.480
H14	C6	H17	107.913		H14	C6	H18	107.480
H15	C5	H16	107.669		H17	C6	H18	107.669

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.086
2	C	0.086
3	C	-0.243
4	C	-0.243
5	C	-0.331
6	C	-0.331
7	H	0.088
8	H	0.088
9	H	0.081
10	H	0.081
11	H	0.080
12	H	0.080
13	H	0.071
14	H	0.071
15	H	0.080
16	H	0.089
17	H	0.080
18	H	0.089

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

	x	y	z	Total
	0.168	-0.024	0.000	0.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.725 0.161 0.000 y 0.161 -41.034 0.000 z 0.000 0.000 -40.833

Traceless   x y z x 1.208 0.161 0.000 y 0.161 -0.756 0.000 z 0.000 0.000 -0.453

Polar 3z2-r2 -0.906 x2-y2 1.309 xy 0.161 xz 0.000 yz 0.000

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

	x	y	z
x	8.660	-0.089	0.000
y	-0.089	9.929	0.000
z	0.000	0.000	10.085

<r²> (average value of r²) Ų

<r2>	175.698
(<r2>)1/2	13.255

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-234.241789
Energy at 298.15K	-234.255667
HF Energy	-234.241789
Nuclear repulsion energy	253.428111

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 HF/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	3240	2944	142.60
2	A	3227	2932	24.78
3	A	3220	2926	81.91
4	A	3218	2923	9.91
5	A	3214	2920	55.40
6	A	3206	2913	47.38
7	A	3195	2903	18.87
8	A	3182	2891	69.29
9	A	3178	2888	41.55
10	A	3164	2875	13.58
11	A	3158	2870	43.13
12	A	3154	2866	24.62
13	A	1632	1483	1.50
14	A	1625	1476	1.50
15	A	1623	1474	9.18
16	A	1613	1466	5.01
17	A	1611	1464	3.86
18	A	1604	1457	1.50
19	A	1541	1400	3.41
20	A	1540	1399	4.64
21	A	1499	1362	2.10
22	A	1488	1352	2.54
23	A	1423	1293	0.18
24	A	1408	1280	0.18
25	A	1383	1257	0.04
26	A	1373	1247	0.86
27	A	1326	1205	0.63
28	A	1288	1171	0.07
29	A	1279	1163	0.79
30	A	1206	1096	1.31
31	A	1195	1086	1.29
32	A	1119	1017	0.87
33	A	1087	987	0.58
34	A	1040	945	0.97
35	A	1015	922	0.73
36	A	971	883	0.28
37	A	960	873	0.28
38	A	949	862	0.24
39	A	835	759	0.65
40	A	802	729	0.35
41	A	687	624	1.76
42	A	523	475	0.24
43	A	381	346	0.10
44	A	364	331	0.04
45	A	287	260	0.01
46	A	262	238	0.02
47	A	238	216	0.02
48	A	142	129	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38835.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35285.9 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 HF/TZVP

A	B	C
0.14665	0.12124	0.08041

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.630	0.412	0.573
C2	-0.709	-0.368	0.426
C3	1.360	-0.855	0.061
C4	0.016	-1.370	-0.498
C5	0.805	1.623	-0.333
C6	-1.969	0.322	-0.065
H7	0.869	0.698	1.592
H8	-0.922	-0.856	1.373
H9	2.168	-0.703	-0.645
H10	-0.110	-1.118	-1.545
H11	1.724	-1.473	0.874
H12	-0.211	-2.422	-0.371
H13	0.614	1.383	-1.374
H14	-1.815	0.811	-1.020
H15	0.138	2.431	-0.051
H16	1.823	1.996	-0.265
H17	-2.310	1.072	0.643
H18	-2.771	-0.400	-0.191

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5569	1.5487	2.1678	1.5230	2.6781	1.0848	2.1579	2.2562	2.7155	2.1995	3.1031	2.1760	2.9462	2.1702	2.1527	3.0143	3.5793
C2	1.5569		2.1563	1.5439	2.6144	1.5183	2.2331	1.0860	3.0880	2.1924	2.7090	2.2584	2.8387	2.1697	2.9632	3.5322	2.1642	2.1525
C3	1.5487	2.1563		1.5437	2.5701	3.5329	2.2353	2.6319	1.0840	2.1930	1.0837	2.2605	2.7613	3.7453	3.5079	2.9067	4.1854	4.1633
C4	2.1678	1.5439	1.5437		3.1001	2.6443	3.0616	2.1552	2.2574	1.0846	2.1926	1.0835	2.9505	2.8960	3.8295	3.8272	3.5604	2.9673
C5	1.5230	2.6144	2.5701	3.1001		3.0759	2.1364	3.4698	2.7141	3.1336	3.4478	4.1711	1.0852	2.8281	1.0853	1.0857	3.3106	4.1110
C6	2.6781	1.5183	3.5329	2.6443	3.0759		3.3078	2.1333	4.3012	2.7785	4.2118	3.2729	3.0842	1.0844	2.9810	4.1495	1.0862	1.0861
H7	1.0848	2.2331	2.2353	3.0616	2.1364	3.3078		2.3816	2.9418	3.7546	2.4415	3.8414	3.0543	3.7472	2.4969	2.4579	3.3385	4.1992
H8	2.1579	1.0860	2.6319	2.1552	3.4698	2.1333	2.3816		3.6936	3.0403	2.7624	2.4492	3.8624	3.0504	3.7354	4.2836	2.4848	2.4641
H9	2.2562	3.0880	1.0840	2.2574	2.7141	4.3012	2.9418	3.6936		2.4839	1.7598	2.9479	2.7012	4.2777	3.7813	2.7472	4.9859	4.9689
H10	2.7155	2.1924	2.1930	1.0846	3.1336	2.7785	3.7546	3.0403	2.4839		3.0560	1.7578	2.6091	2.6278	3.8587	3.8815	3.7977	3.0710
H11	2.1995	2.7090	1.0837	2.1926	3.4478	4.2118	2.4415	2.7624	1.7598	3.0560		2.4889	3.8000	4.6185	4.3142	3.6524	4.7749	4.7421
H12	3.1031	2.2584	2.2605	1.0835	4.1711	3.2729	3.8414	2.4492	2.9479	1.7578	2.4889		4.0206	3.6672	4.8761	4.8646	4.1997	3.2670
H13	2.1760	2.8387	2.7613	2.9505	1.0852	3.0842	3.0543	3.8624	2.7012	2.6091	3.8000	4.0206		2.5208	1.7541	1.7506	3.5659	4.0046
H14	2.9462	2.1697	3.7453	2.8960	2.8281	1.0844	3.7472	3.0504	4.2777	2.6278	4.6185	3.6672	2.5208		2.7163	3.8997	1.7549	1.7515
H15	2.1702	2.9632	3.5079	3.8295	1.0853	2.9810	2.4969	3.7354	3.7813	3.8587	4.3142	4.8761	1.7541	2.7163		1.7535	2.8843	4.0611
H16	2.1527	3.5322	2.9067	3.8272	1.0857	4.1495	2.4579	4.2836	2.7472	3.8815	3.6524	4.8646	1.7506	3.8997	1.7535		4.3309	5.1812
H17	3.0143	2.1642	4.1854	3.5604	3.3106	1.0862	3.3385	2.4848	4.9859	3.7977	4.7749	4.1997	3.5659	1.7549	2.8843	4.3309		1.7530
H18	3.5793	2.1525	4.1633	2.9673	4.1110	1.0861	4.1992	2.4641	4.9689	3.0710	4.7421	3.2670	4.0046	1.7515	4.0611	5.1812	1.7530

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	88.710		C1	C2	C6	121.114
C1	C2	H8	108.146		C1	C3	C4	89.018
C1	C3	H9	116.853		C1	C3	H11	112.133
C1	C5	H13	111.983		C1	C5	H15	111.518
C1	C5	H16	110.087		C2	C1	C3	87.946
C2	C1	C5	116.171		C2	C1	H7	114.227
C2	C4	C3	88.593		C2	C4	H10	111.852
C2	C4	H12	117.455		C2	C6	H14	111.871
C2	C6	H17	111.310		C2	C6	H18	110.376
C3	C1	C5	113.582		C3	C1	H7	115.023
C3	C4	H10	111.917		C3	C4	H12	117.665
C4	C2	C6	119.421		C4	C2	H8	108.819
C4	C3	H9	117.358		C4	C3	H11	111.943
C5	C1	H7	108.850		C6	C2	H8	108.859
H9	C3	H11	108.544		H10	C4	H12	108.342
H13	C5	H15	107.833		H13	C5	H16	107.488
H14	C6	H17	107.897		H14	C6	H18	107.603
H15	C5	H16	107.747		H17	C6	H18	107.605

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.095
2	C	0.026
3	C	-0.257
4	C	-0.258
5	C	-0.351
6	C	-0.308
7	H	0.101
8	H	0.083
9	H	0.099
10	H	0.082
11	H	0.084
12	H	0.099
13	H	0.083
14	H	0.076
15	H	0.085
16	H	0.089
17	H	0.084
18	H	0.087

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

	x	y	z	Total
	-0.028	0.015	0.143	0.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.962 0.252 -0.132 y 0.252 -40.711 -0.244 z -0.132 -0.244 -39.888

Traceless   x y z x -0.662 0.252 -0.132 y 0.252 -0.286 -0.244 z -0.132 -0.244 0.948

Polar 3z2-r2 1.897 x2-y2 -0.251 xy 0.252 xz -0.132 yz -0.244

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

	x	y	z
x	10.220	0.004	-0.010
y	0.004	9.923	0.097
z	-0.010	0.097	8.775

<r²> (average value of r²) Ų

<r2>	173.838
(<r2>)1/2	13.185