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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.247490
Energy at 298.15K
HF Energy	-234.247490
Nuclear repulsion energy	252.494009

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	2925	148.52
2	A'	3217	2910	61.04
3	A'	3203	2897	40.06
4	A'	3188	2884	15.70
5	A'	3175	2872	60.59
6	A'	3152	2851	45.90
7	A'	1627	1472	0.44
8	A'	1622	1467	7.85
9	A'	1620	1465	6.25
10	A'	1538	1391	4.08
11	A'	1485	1343	2.49
12	A'	1413	1278	0.20
13	A'	1366	1236	1.04
14	A'	1291	1168	0.47
15	A'	1193	1079	0.94
16	A'	1104	998	0.69
17	A'	1051	951	0.77
18	A'	1016	919	0.81
19	A'	968	876	0.09
20	A'	810	733	0.41
21	A'	787	712	0.78
22	A'	384	347	0.08
23	A'	298	269	0.02
24	A'	251	227	0.01
25	A"	3210	2903	18.61
26	A"	3202	2897	5.13
27	A"	3197	2892	68.56
28	A"	3171	2869	63.69
29	A"	3156	2855	9.43
30	A"	3146	2846	15.24
31	A"	1609	1455	2.96
32	A"	1605	1452	2.11
33	A"	1598	1446	2.48
34	A"	1534	1388	2.50
35	A"	1485	1343	2.02
36	A"	1421	1285	0.63
37	A"	1386	1254	0.00
38	A"	1343	1215	0.24
39	A"	1282	1160	0.02
40	A"	1208	1092	1.52
41	A"	1095	990	0.88
42	A"	966	874	0.09
43	A"	923	835	0.14
44	A"	728	658	0.57
45	A"	503	455	0.21
46	A"	362	327	0.00
47	A"	255	231	0.01
48	A"	100i	91i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38636.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34950.9 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/daug-cc-pVTZ

A	B	C
0.13908	0.12702	0.07826

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.503	-0.038	0.781
C2	0.503	-0.038	-0.781
C3	-0.209	1.336	0.773
C4	-0.209	1.336	-0.773
C5	-0.209	-1.159	1.521
C6	-0.209	-1.159	-1.521
H7	1.513	0.035	1.165
H8	1.513	0.035	-1.165
H9	-1.197	1.324	1.218
H10	-1.197	1.324	-1.218
H11	0.352	2.141	1.229
H12	0.352	2.141	-1.229
H13	-1.242	-1.260	1.207
H14	-1.242	-1.260	-1.207
H15	0.281	-2.114	1.367
H16	-0.211	-0.958	2.587
H17	0.281	-2.114	-1.367
H18	-0.211	-0.958	-2.587

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5617	1.5483	2.1933	1.5200	2.6573	1.0836	2.1941	2.2213	2.9560	2.2306	2.9688	2.1721	2.9136	2.1683	2.1493	2.9952	3.5638
C2	1.5617		2.1933	1.5483	2.6573	1.5200	2.1941	1.0836	2.9560	2.2213	2.9688	2.2306	2.9136	2.1721	2.9952	3.5638	2.1683	2.1493
C3	1.5483	2.1933		1.5453	2.6053	3.3894	2.1944	2.9012	1.0831	2.2219	1.0820	2.2290	2.8280	3.4248	3.5356	2.9255	4.0897	4.0688
C4	2.1933	1.5483	1.5453		3.3894	2.6053	2.9012	2.1944	2.2219	1.0831	2.2290	1.0820	3.4248	2.8280	4.0897	4.0688	3.5356	2.9255
C5	1.5200	2.6573	2.6053	3.3894		3.0420	2.1256	3.4071	2.6891	3.8263	3.3606	4.3324	1.0839	2.9190	1.0847	1.0852	3.0811	4.1133
C6	2.6573	1.5200	3.3894	2.6053	3.0420		3.4071	2.1256	3.8263	2.6891	4.3324	3.3606	2.9190	1.0839	3.0811	4.1133	1.0847	1.0852
H7	1.0836	2.1941	2.1944	2.9012	2.1256	3.4071		2.3307	3.0011	3.8320	2.4065	3.3940	3.0445	3.8596	2.4854	2.4458	3.5425	4.2477
H8	2.1941	1.0836	2.9012	2.1944	3.4071	2.1256	2.3307		3.8320	3.0011	3.3940	2.4065	3.8596	3.0445	3.5425	4.2477	2.4854	2.4458
H9	2.2213	2.9560	1.0831	2.2219	2.6891	3.8263	3.0011	3.8320		2.4357	1.7509	3.0086	2.5845	3.5442	3.7451	2.8379	4.5480	4.5451
H10	2.9560	2.2213	2.2219	1.0831	3.8263	2.6891	3.8320	3.0011	2.4357		3.0086	1.7509	3.5442	2.5845	4.5480	4.5451	3.7451	2.8379
H11	2.2306	2.9688	1.0820	2.2290	3.3606	4.3324	2.4065	3.3940	1.7509	3.0086		2.4576	3.7565	4.4772	4.2585	3.4308	4.9854	4.9486
H12	2.9688	2.2306	2.2290	1.0820	4.3324	3.3606	3.3940	2.4065	3.0086	1.7509	2.4576		4.4772	3.7565	4.9854	4.9486	4.2585	3.4308
H13	2.1721	2.9136	2.8280	3.4248	1.0839	2.9190	3.0445	3.8596	2.5845	3.5442	3.7565	4.4772		2.4147	1.7532	1.7486	3.1105	3.9438
H14	2.9136	2.1721	3.4248	2.8280	2.9190	1.0839	3.8596	3.0445	3.5442	2.5845	4.4772	3.7565	2.4147		3.1105	3.9438	1.7532	1.7486
H15	2.1683	2.9952	3.5356	4.0897	1.0847	3.0811	2.4854	3.5425	3.7451	4.5480	4.2585	4.9854	1.7532	3.1105		1.7517	2.7339	4.1492
H16	2.1493	3.5638	2.9255	4.0688	1.0852	4.1133	2.4458	4.2477	2.8379	4.5451	3.4308	4.9486	1.7486	3.9438	1.7517		4.1492	5.1748
H17	2.9952	2.1683	4.0897	3.5356	3.0811	1.0847	3.5425	2.4854	4.5480	3.7451	4.9854	4.2585	3.1105	1.7532	2.7339	4.1492		1.7517
H18	3.5638	2.1493	4.0688	2.9255	4.1133	1.0852	4.2477	2.4458	4.5451	2.8379	4.9486	3.4308	3.9438	1.7486	4.1492	5.1748	1.7517

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	89.696	C1	C2	C6	119.140
C1	C2	H8	110.784	C1	C3	C4	90.304
C1	C3	H9	113.995	C1	C3	H11	114.839
C1	C5	H13	111.970	C1	C5	H15	111.614
C1	C5	H16	110.058	C2	C1	C3	89.696
C2	C1	C5	119.140	C2	C1	H7	110.784
C2	C4	C3	90.304	C2	C4	H10	113.995
C2	C4	H12	114.839	C2	C6	H14	111.970
C2	C6	H17	111.614	C2	C6	H18	110.058
C3	C1	C5	116.222	C3	C1	H7	111.756
C3	C4	H10	114.271	C3	C4	H12	114.935
C4	C2	C6	116.222	C4	C2	H8	111.756
C4	C3	H9	114.271	C4	C3	H11	114.935
C5	C1	H7	108.287	C6	C2	H8	108.287
H9	C3	H11	107.931	H10	C4	H12	107.931
H13	C5	H15	107.895	H13	C5	H16	107.448
H14	C6	H17	107.895	H14	C6	H18	107.448
H15	C5	H16	107.665	H17	C6	H18	107.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.276
2	C	0.276
3	C	-1.123
4	C	-1.123
5	C	-1.409
6	C	-1.409
7	H	0.322
8	H	0.322
9	H	0.363
10	H	0.363
11	H	0.409
12	H	0.409
13	H	0.393
14	H	0.393
15	H	0.362
16	H	0.406
17	H	0.362
18	H	0.406

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

	x	y	z	Total
	0.171	-0.020	0.000	0.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.644	0.179	0.000
y	0.179	-41.049	0.000
z	0.000	0.000	-40.868

Traceless
	x	y	z
x	1.314	0.179	0.000
y	0.179	-0.793	0.000
z	0.000	0.000	-0.521

Polar
3z²-r²	-1.042
x²-y²	1.405
xy	0.179
xz	0.000
yz	0.000

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

	x	y	z
x	8.955	-0.076	0.000
y	-0.076	10.452	0.000
z	0.000	0.000	10.595

<r²> (average value of r²) Å²

<r²>	175.602
(<r²>)^1/2	13.251

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.249468
Energy at 298.15K	-234.263312
HF Energy	-234.249468
Nuclear repulsion energy	253.543177

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	2922	137.32
2	A	3215	2909	26.59
3	A	3210	2903	83.97
4	A	3207	2901	7.69
5	A	3203	2898	57.73
6	A	3196	2891	45.17
7	A	3186	2882	19.65
8	A	3173	2870	65.49
9	A	3169	2867	42.47
10	A	3153	2853	15.76
11	A	3150	2850	43.63
12	A	3145	2845	21.70
13	A	1629	1474	1.61
14	A	1621	1466	1.44
15	A	1619	1465	9.05
16	A	1609	1456	4.63
17	A	1607	1454	3.66
18	A	1602	1449	1.58
19	A	1538	1392	3.82
20	A	1537	1391	4.27
21	A	1497	1354	2.19
22	A	1487	1345	2.80
23	A	1419	1284	0.14
24	A	1406	1272	0.19
25	A	1382	1250	0.06
26	A	1370	1239	0.66
27	A	1325	1199	0.57
28	A	1288	1165	0.06
29	A	1278	1156	0.81
30	A	1206	1091	1.19
31	A	1195	1081	1.33
32	A	1118	1011	0.95
33	A	1084	981	0.54
34	A	1039	940	1.02
35	A	1015	918	0.63
36	A	971	878	0.21
37	A	959	868	0.24
38	A	948	857	0.26
39	A	833	754	0.53
40	A	801	725	0.30
41	A	685	620	1.76
42	A	522	472	0.22
43	A	379	343	0.09
44	A	364	329	0.04
45	A	286	259	0.01
46	A	261	236	0.02
47	A	239	216	0.02
48	A	141	127	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38749.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 35052.5 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 HF/daug-cc-pVTZ

A	B	C
0.14669	0.12138	0.08040

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.632	0.409	0.571
C2	-0.710	-0.364	0.425
C3	1.355	-0.861	0.060
C4	0.010	-1.371	-0.496
C5	0.813	1.621	-0.332
C6	-1.967	0.329	-0.065
H7	0.872	0.694	1.589
H8	-0.925	-0.848	1.372
H9	2.162	-0.714	-0.647
H10	-0.117	-1.123	-1.543
H11	1.718	-1.478	0.872
H12	-0.222	-2.421	-0.366
H13	0.621	1.385	-1.373
H14	-1.813	0.816	-1.022
H15	0.151	2.431	-0.048
H16	1.832	1.988	-0.264
H17	-2.304	1.082	0.640
H18	-2.772	-0.388	-0.189

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5560	1.5477	2.1669	1.5220	2.6773	1.0838	2.1561	2.2544	2.7157	2.1979	3.1007	2.1750	2.9464	2.1687	2.1512	3.0131	3.5777
C2	1.5560		2.1548	1.5429	2.6146	1.5174	2.2308	1.0851	3.0854	2.1910	2.7083	2.2566	2.8401	2.1687	2.9632	3.5311	2.1630	2.1513
C3	1.5477	2.1548		1.5425	2.5702	3.5309	2.2328	2.6308	1.0829	2.1918	1.0827	2.2586	2.7632	3.7440	3.5068	2.9062	4.1829	4.1610
C4	2.1669	1.5429	1.5425		3.1029	2.6431	3.0584	2.1537	2.2557	1.0836	2.1911	1.0823	2.9566	2.8954	3.8315	3.8286	3.5585	2.9661
C5	1.5220	2.6146	2.5702	3.1029		3.0774	2.1335	3.4676	2.7144	3.1400	3.4456	4.1723	1.0845	2.8326	1.0843	1.0847	3.3097	4.1123
C6	2.6773	1.5174	3.5309	2.6431	3.0774		3.3061	2.1307	4.2983	2.7776	4.2102	3.2709	3.0859	1.0836	2.9839	4.1499	1.0853	1.0852
H7	1.0838	2.2308	2.2328	3.0584	2.1335	3.3061		2.3779	2.9393	3.7528	2.4382	3.8361	3.0514	3.7470	2.4935	2.4549	3.3373	4.1962
H8	2.1561	1.0851	2.6308	2.1537	3.4676	2.1307	2.3779		3.6913	3.0378	2.7629	2.4472	3.8620	3.0476	3.7322	4.2802	2.4822	2.4614
H9	2.2544	3.0854	1.0829	2.2557	2.7144	4.2983	2.9393	3.6913		2.4827	1.7572	2.9456	2.7030	4.2758	3.7805	2.7480	4.9824	4.9657
H10	2.7157	2.1910	2.1918	1.0836	3.1400	2.7776	3.7528	3.0378	2.4827		3.0537	1.7554	2.6196	2.6281	3.8648	3.8869	3.7961	3.0696
H11	2.1979	2.7083	1.0827	2.1911	3.4456	4.2102	2.4382	2.7629	1.7572	3.0537		2.4868	3.8000	4.6170	4.3109	3.6488	4.7731	4.7403
H12	3.1007	2.2566	2.2586	1.0823	4.1723	3.2709	3.8361	2.4472	2.9456	1.7554	2.4868		4.0260	3.6656	4.8765	4.8644	4.1970	3.2655
H13	2.1750	2.8401	2.7632	2.9566	1.0845	3.0859	3.0514	3.8620	2.7030	2.6196	3.8000	4.0260		2.5248	1.7524	1.7491	3.5640	4.0074
H14	2.9464	2.1687	3.7440	2.8954	2.8326	1.0836	3.7470	3.0476	4.2758	2.6281	4.6170	3.6656	2.5248		2.7232	3.9033	1.7532	1.7498
H15	2.1687	2.9632	3.5068	3.8315	1.0843	2.9839	2.4935	3.7322	3.7805	3.8648	4.3109	4.8765	1.7524	2.7232		1.7520	2.8846	4.0634
H16	2.1512	3.5311	2.9062	3.8286	1.0847	4.1499	2.4549	4.2802	2.7480	3.8869	3.6488	4.8644	1.7491	3.9033	1.7520		4.3294	5.1812
H17	3.0131	2.1630	4.1829	3.5585	3.3097	1.0853	3.3373	2.4822	4.9824	3.7961	4.7731	4.1970	3.5640	1.7532	2.8846	4.3294		1.7514
H18	3.5777	2.1513	4.1610	2.9661	4.1123	1.0852	4.1962	2.4614	4.9657	3.0696	4.7403	3.2655	4.0074	1.7498	4.0634	5.1812	1.7514

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	88.732	C1	C2	C6	121.168
C1	C2	H8	108.118	C1	C3	C4	89.051
C1	C3	H9	116.860	C1	C3	H11	112.144
C1	C5	H13	112.022	C1	C5	H15	111.525
C1	C5	H16	110.093	C2	C1	C3	87.939
C2	C1	C5	116.296	C2	C1	H7	114.167
C2	C4	C3	88.596	C2	C4	H10	111.875
C2	C4	H12	117.458	C2	C6	H14	111.898
C2	C6	H17	111.332	C2	C6	H18	110.398
C3	C1	C5	113.707	C3	C1	H7	114.957
C3	C4	H10	111.967	C3	C4	H12	117.664
C4	C2	C6	119.461	C4	C2	H8	108.829
C4	C3	H9	117.376	C4	C3	H11	111.964
C5	C1	H7	108.757	C6	C2	H8	108.776
H9	C3	H11	108.475	H10	C4	H12	108.284
H13	C5	H15	107.798	H13	C5	H16	107.473
H14	C6	H17	107.873	H14	C6	H18	107.567
H15	C5	H16	107.742	H17	C6	H18	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.313
2	C	0.553
3	C	-1.216
4	C	-1.213
5	C	-1.426
6	C	-1.614
7	H	0.572
8	H	0.409
9	H	0.504
10	H	0.180
11	H	0.394
12	H	0.610
13	H	0.383
14	H	0.434
15	H	0.326
16	H	0.291
17	H	0.245
18	H	0.256

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

	x	y	z	Total
	-0.027	0.010	0.149	0.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.005	0.250	-0.127
y	0.250	-40.731	-0.249
z	-0.127	-0.249	-39.830

Traceless
	x	y	z
x	-0.724	0.250	-0.127
y	0.250	-0.314	-0.249
z	-0.127	-0.249	1.038

Polar
3z²-r²	2.075
x²-y²	-0.274
xy	0.250
xz	-0.127
yz	-0.249

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

	x	y	z
x	10.643	-0.030	0.018
y	-0.030	10.322	0.081
z	0.018	0.081	9.060

<r²> (average value of r²) Å²

<r²>	173.782
(<r²>)^1/2	13.183

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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