CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.586151
Energy at 298.15K
HF Energy	-235.586151
Nuclear repulsion energy	250.867645

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3007	76.31
2	A'	3032	2995	46.43
3	A'	3026	2989	17.05
4	A'	2988	2951	20.87
5	A'	2980	2944	45.52
6	A'	2961	2925	41.94
7	A'	1453	1435	10.77
8	A'	1451	1433	3.06
9	A'	1442	1425	4.59
10	A'	1359	1343	6.46
11	A'	1314	1298	2.97
12	A'	1237	1222	0.21
13	A'	1210	1195	2.07
14	A'	1147	1133	0.73
15	A'	1100	1086	1.45
16	A'	995	983	0.70
17	A'	948	937	1.61
18	A'	942	931	0.34
19	A'	880	869	0.71
20	A'	745	736	0.59
21	A'	716	707	1.51
22	A'	345	341	0.19
23	A'	260	257	0.01
24	A'	223	220	0.02
25	A"	3027	2990	8.93
26	A"	3023	2986	42.79
27	A"	3021	2985	0.94
28	A"	2978	2942	42.97
29	A"	2964	2928	7.63
30	A"	2956	2920	16.15
31	A"	1437	1419	1.76
32	A"	1435	1417	6.75
33	A"	1423	1405	2.34
34	A"	1352	1335	3.96
35	A"	1317	1301	1.95
36	A"	1244	1229	0.00
37	A"	1223	1208	0.07
38	A"	1202	1187	0.49
39	A"	1146	1132	0.12
40	A"	1079	1066	1.36
41	A"	998	986	2.79
42	A"	865	855	0.14
43	A"	842	832	0.00
44	A"	651	643	0.85
45	A"	455	450	0.79
46	A"	323	320	0.00
47	A"	227	224	0.02
48	A"	96i	95i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35443.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35014.9 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 PBEPBE/Def2TZVPP

A	B	C
0.13738	0.12605	0.07765

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-0.041	0.790
C2	0.510	-0.041	-0.790
C3	-0.211	1.342	0.777
C4	-0.211	1.342	-0.777
C5	-0.211	-1.161	1.526
C6	-0.211	-1.161	-1.526
H7	1.534	0.039	1.187
H8	1.534	0.039	-1.187
H9	-1.209	1.322	1.238
H10	-1.209	1.322	-1.238
H11	0.360	2.163	1.232
H12	0.360	2.163	-1.232
H13	-1.270	-1.228	1.233
H14	-1.270	-1.228	-1.233
H15	0.247	-2.145	1.337
H16	-0.186	-0.991	2.613
H17	0.247	-2.145	-1.337
H18	-0.186	-0.991	-2.613

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5804	1.5593	2.2108	1.5217	2.6717	1.1017	2.2284	2.2390	2.9878	2.2523	2.9942	2.1842	2.9443	2.1896	2.1703	3.0036	3.6014
C2	1.5804		2.2108	1.5593	2.6717	1.5217	2.2284	1.1017	2.9878	2.2390	2.9942	2.2523	2.9443	2.1842	3.0036	3.6014	2.1896	2.1703
C3	1.5593	2.2108		1.5542	2.6124	3.4011	2.2165	2.9331	1.0994	2.2490	1.0985	2.2439	2.8162	3.4300	3.5609	2.9687	4.1033	4.1153
C4	2.2108	1.5593	1.5542		3.4011	2.6124	2.9331	2.2165	2.2490	1.0994	2.2439	1.0985	3.4300	2.8162	4.1033	4.1153	3.5609	2.9687
C5	1.5217	2.6717	2.6124	3.4011		3.0514	2.1450	3.4417	2.6918	3.8475	3.3853	4.3562	1.0999	2.9559	1.1015	1.1010	3.0619	4.1425
C6	2.6717	1.5217	3.4011	2.6124	3.0514		3.4417	2.1450	3.8475	2.6918	4.3562	3.3853	2.9559	1.0999	3.0619	4.1425	1.1015	1.1010
H7	1.1017	2.2284	2.2165	2.9331	2.1450	3.4417		2.3741	3.0292	3.8803	2.4273	3.4263	3.0769	3.9146	2.5389	2.4606	3.5772	4.2968
H8	2.2284	1.1017	2.9331	2.2165	3.4417	2.1450	2.3741		3.8803	3.0292	3.4263	2.4273	3.9146	3.0769	3.5772	4.2968	2.5389	2.4606
H9	2.2390	2.9878	1.0994	2.2490	2.6918	3.8475	3.0292	3.8803		2.4768	1.7800	3.0445	2.5509	3.5520	3.7618	2.8787	4.5581	4.6077
H10	2.9878	2.2390	2.2490	1.0994	3.8475	2.6918	3.8803	3.0292	2.4768		3.0445	1.7800	3.5520	2.5509	4.5581	4.6077	3.7618	2.8787
H11	2.2523	2.9942	1.0985	2.2439	3.3853	4.3562	2.4273	3.4263	1.7800	3.0445		2.4631	3.7618	4.4974	4.3101	3.4860	5.0165	5.0025
H12	2.9942	2.2523	2.2439	1.0985	4.3562	3.3853	3.4263	2.4273	3.0445	1.7800	2.4631		4.4974	3.7618	5.0165	5.0025	4.3101	3.4860
H13	2.1842	2.9443	2.8162	3.4300	1.0999	2.9559	3.0769	3.9146	2.5509	3.5520	3.7618	4.4974		2.4668	1.7755	1.7700	3.1226	4.0032
H14	2.9443	2.1842	3.4300	2.8162	2.9559	1.0999	3.9146	3.0769	3.5520	2.5509	4.4974	3.7618	2.4668		3.1226	4.0032	1.7755	1.7700
H15	2.1896	3.0036	3.5609	4.1033	1.1015	3.0619	2.5389	3.5772	3.7618	4.5581	4.3101	5.0165	1.7755	3.1226		1.7740	2.6749	4.1385
H16	2.1703	3.6014	2.9687	4.1153	1.1010	4.1425	2.4606	4.2968	2.8787	4.6077	3.4860	5.0025	1.7700	4.0032	1.7740		4.1385	5.2264
H17	3.0036	2.1896	4.1033	3.5609	3.0619	1.1015	3.5772	2.5389	4.5581	3.7618	5.0165	4.3101	3.1226	1.7755	2.6749	4.1385		1.7740
H18	3.6014	2.1703	4.1153	2.9687	4.1425	1.1010	4.2968	2.4606	4.6077	2.8787	5.0025	3.4860	4.0032	1.7700	4.1385	5.2264	1.7740

picture of cis-1,2-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	89.519	C1	C2	C6	118.906
C1	C2	H8	111.114	C1	C3	C4	90.481
C1	C3	H9	113.599	C1	C3	H11	114.749
C1	C5	H13	111.838	C1	C5	H15	112.183
C1	C5	H16	110.666	C2	C1	C3	89.519
C2	C1	C5	118.906	C2	C1	H7	111.114
C2	C4	C3	90.481	C2	C4	H10	113.599
C2	C4	H12	114.749	C2	C6	H14	111.838
C2	C6	H17	112.183	C2	C6	H18	110.666
C3	C1	C5	115.965	C3	C1	H7	111.649
C3	C4	H10	114.808	C3	C4	H12	114.437
C4	C2	C6	115.965	C4	C2	H8	111.649
C4	C3	H9	114.808	C4	C3	H11	114.437
C5	C1	H7	108.641	C6	C2	H8	108.641
H9	C3	H11	108.159	H10	C4	H12	108.159
H13	C5	H15	107.516	H13	C5	H16	107.070
H14	C6	H17	107.516	H14	C6	H18	107.070
H15	C5	H16	107.310	H17	C6	H18	107.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.047
2	C	0.047
3	C	-0.127
4	C	-0.127
5	C	-0.277
6	C	-0.277
7	H	0.041
8	H	0.041
9	H	0.042
10	H	0.042
11	H	0.055
12	H	0.055
13	H	0.068
14	H	0.068
15	H	0.072
16	H	0.079
17	H	0.072
18	H	0.079

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

	x	y	z	Total
	0.174	-0.043	0.000	0.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.892	0.217	0.000
y	0.217	-41.145	0.000
z	0.000	0.000	-40.942

Traceless
	x	y	z
x	1.151	0.217	0.000
y	0.217	-0.727	0.000
z	0.000	0.000	-0.424

Polar
3z²-r²	-0.848
x²-y²	1.252
xy	0.217
xz	0.000
yz	0.000

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

	x	y	z
x	9.673	-0.055	0.000
y	-0.055	11.403	0.000
z	0.000	0.000	11.532

<r²> (average value of r²) Å²

<r²>	177.218
(<r²>)^1/2	13.312

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.587863
Energy at 298.15K	-235.601043
HF Energy	-235.587863
Nuclear repulsion energy	252.041257

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3005	72.33
2	A	3031	2994	20.56
3	A	3029	2992	39.23
4	A	3026	2990	38.35
5	A	3024	2987	4.94
6	A	3023	2986	25.14
7	A	2986	2950	27.31
8	A	2980	2944	54.63
9	A	2975	2939	31.41
10	A	2961	2925	16.74
11	A	2959	2923	30.27
12	A	2957	2922	22.60
13	A	1451	1434	3.82
14	A	1450	1432	6.74
15	A	1446	1429	5.52
16	A	1439	1421	2.24
17	A	1437	1420	7.91
18	A	1427	1410	2.10
19	A	1359	1343	7.25
20	A	1356	1340	5.00
21	A	1325	1309	2.19
22	A	1318	1302	2.90
23	A	1242	1227	0.61
24	A	1233	1218	1.15
25	A	1216	1201	0.29
26	A	1213	1198	0.61
27	A	1184	1170	0.93
28	A	1151	1137	0.20
29	A	1131	1118	1.26
30	A	1108	1095	1.63
31	A	1072	1059	1.32
32	A	1010	998	2.19
33	A	975	963	0.73
34	A	940	928	2.25
35	A	935	924	0.14
36	A	877	866	0.39
37	A	869	858	0.18
38	A	860	849	0.86
39	A	767	758	0.54
40	A	733	724	0.21
41	A	616	608	3.07
42	A	475	469	0.76
43	A	342	337	0.18
44	A	327	323	0.10
45	A	248	245	0.01
46	A	225	222	0.02
47	A	200	198	0.05
48	A	127	126	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35537.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35107.1 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 PBEPBE/Def2TZVPP

A	B	C
0.14558	0.12013	0.08004

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	0.270	0.533
C2	-0.772	-0.199	0.482
C3	1.155	-1.089	-0.101
C4	-0.338	-1.454	-0.328
C5	1.131	1.505	-0.263
C6	-1.827	0.701	-0.148
H7	1.090	0.388	1.568
H8	-1.115	-0.482	1.489
H9	1.761	-0.996	-1.014
H10	-0.649	-1.414	-1.382
H11	1.684	-1.764	0.584
H12	-0.661	-2.422	0.079
H13	0.844	1.422	-1.322
H14	-1.554	0.996	-1.172
H15	0.672	2.421	0.135
H16	2.223	1.643	-0.236
H17	-1.986	1.623	0.432
H18	-2.795	0.182	-0.208

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5761	1.5577	2.2043	1.5231	2.6825	1.1012	2.2110	2.2485	2.9000	2.2460	3.0647	2.1872	2.9424	2.1892	2.1685	3.0375	3.6047
C2	1.5761		2.2010	1.5558	2.6611	1.5227	2.2346	1.1011	3.0479	2.2284	2.9142	2.2624	2.9144	2.1843	3.0120	3.5887	2.1896	2.1704
C3	1.5577	2.2010		1.5535	2.5986	3.4776	2.2295	2.8368	1.0998	2.2359	1.0981	2.2599	2.8092	3.5815	3.5510	2.9362	4.1832	4.1502
C4	2.2043	1.5558	1.5535		3.3047	2.6259	3.0049	2.2023	2.2553	1.0997	2.2397	1.0983	3.2652	2.8626	4.0320	4.0201	3.5726	2.9542
C5	1.5231	2.6611	2.5986	3.3047		3.0674	2.1450	3.4734	2.6860	3.5975	3.4217	4.3303	1.1002	2.8800	1.1000	1.1005	3.1960	4.1438
C6	2.6825	1.5227	3.4776	2.6259	3.0674		3.3985	2.1418	4.0622	2.7175	4.3517	3.3418	3.0050	1.0992	3.0466	4.1585	1.1007	1.1006
H7	1.1012	2.2346	2.2295	3.0049	2.1450	3.3985		2.3720	3.0055	3.8697	2.4397	3.6308	3.0791	3.8553	2.5221	2.4723	3.5037	4.2764
H8	2.2110	1.1011	2.8368	2.2023	3.4734	2.1418	2.3720		3.8471	3.0543	3.2086	2.4411	3.9200	3.0749	3.6684	4.3168	2.5114	2.4779
H9	2.2485	3.0479	1.0998	2.2553	2.6860	4.0622	3.0055	3.8471		2.4733	1.7749	3.0155	2.6047	3.8706	3.7665	2.7899	4.7947	4.7743
H10	2.9000	2.2284	2.2359	1.0997	3.5975	2.7175	3.8697	3.0543	2.4733		3.0709	1.7749	3.2060	2.5832	4.3312	4.3482	3.7820	2.9210
H11	2.2460	2.9142	1.0981	2.2397	3.4217	4.3517	2.4397	3.2086	1.7749	3.0709		2.4874	3.8067	4.6025	4.3293	3.5456	4.9961	4.9469
H12	3.0647	2.2624	2.2599	1.0983	4.3303	3.3418	3.6308	2.4411	3.0155	1.7749	2.4874		4.3598	3.7477	5.0241	4.9942	4.2714	3.3788
H13	2.1872	2.9144	2.8092	3.2652	1.1002	3.0050	3.0791	3.9200	2.6047	3.2060	3.8067	4.3598		2.4402	1.7752	1.7688	3.3354	4.0031
H14	2.9424	2.1843	3.5815	2.8626	2.8800	1.0992	3.8553	3.0749	3.8706	2.5832	4.6025	3.7477	2.4402		2.9484	3.9442	1.7750	1.7701
H15	2.1892	3.0120	3.5510	4.0320	1.1000	3.0466	2.5221	3.6684	3.7665	4.3312	4.3293	5.0241	1.7752	2.9484		1.7746	2.7909	4.1417
H16	2.1685	3.5887	2.9362	4.0201	1.1005	4.1585	2.4723	4.3168	2.7899	4.3482	3.5456	4.9942	1.7688	3.9442	1.7746		4.2614	5.2264
H17	3.0375	2.1896	4.1832	3.5726	3.1960	1.1007	3.5037	2.5114	4.7947	3.7820	4.9961	4.2714	3.3354	1.7750	2.7909	4.2614		1.7724
H18	3.6047	2.1704	4.1502	2.9542	4.1438	1.1006	4.2764	2.4779	4.7743	2.9210	4.9469	3.3788	4.0031	1.7701	4.1417	5.2264	1.7724

picture of cis-1,2-dimethylcyclobutane state 1 conformation 2

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	110.086	C1	C3	C4	90.225
C1	C3	H9	114.486	C1	C3	H11	114.383
C1	C5	H13	111.960	C1	C5	H15	112.131
C1	C5	H16	110.450	C2	C1	C3	89.228
C2	C1	C5	118.313	C2	C1	H7	111.930
C2	C4	C3	90.123	C2	C4	H10	112.978
C2	C4	H12	115.879	C2	C6	H14	111.822
C2	C6	H17	112.156	C2	C6	H18	110.626
C3	C1	C5	115.013	C3	C1	H7	112.846
C3	C4	H10	113.759	C3	C4	H12	115.842
C4	C2	C6	117.075	C4	C2	H8	110.807
C4	C3	H9	115.358	C4	C3	H11	114.167
C5	C1	H7	108.571	C6	C2	H8	108.361
H9	C3	H11	107.707	H10	C4	H12	107.702
H13	C5	H15	107.570	H13	C5	H16	106.977
H14	C6	H17	107.580	H14	C6	H18	107.155
H15	C5	H16	107.501	H17	C6	H18	107.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.051
2	C	0.029
3	C	-0.120
4	C	-0.134
5	C	-0.290
6	C	-0.263
7	H	0.046
8	H	0.040
9	H	0.050
10	H	0.041
11	H	0.052
12	H	0.057
13	H	0.071
14	H	0.066
15	H	0.076
16	H	0.077
17	H	0.075
18	H	0.077

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

	x	y	z	Total
	-0.049	0.023	0.147	0.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.106	0.259	-0.122
y	0.259	-40.820	-0.290
z	-0.122	-0.290	-40.086

Traceless
	x	y	z
x	-0.652	0.259	-0.122
y	0.259	-0.224	-0.290
z	-0.122	-0.290	0.877

Polar
3z²-r²	1.753
x²-y²	-0.285
xy	0.259
xz	-0.122
yz	-0.290

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

	x	y	z
x	11.668	-0.039	0.012
y	-0.039	11.280	0.061
z	0.012	0.061	9.813

<r²> (average value of r²) Å²

<r²>	175.090
(<r²>)^1/2	13.232

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (cis-1,2-dimethylcyclobutane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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