CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-235.150279
Energy at 298.15K
HF Energy	-234.186962
Nuclear repulsion energy	252.174882

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	2992	102.83
2	A'	3205	2986	32.67
3	A'	3199	2980	20.47
4	A'	3150	2934	11.77
5	A'	3142	2928	64.69
6	A'	3119	2906	42.38
7	A'	1559	1453	1.47
8	A'	1555	1448	6.75
9	A'	1554	1447	8.61
10	A'	1470	1369	6.40
11	A'	1410	1314	2.47
12	A'	1334	1243	0.06
13	A'	1298	1210	1.76
14	A'	1235	1151	0.25
15	A'	1163	1083	0.57
16	A'	1055	983	0.31
17	A'	1003	935	0.65
18	A'	991	923	0.87
19	A'	938	874	0.14
20	A'	787	734	0.53
21	A'	761	709	0.79
22	A'	367	342	0.10
23	A'	292	272	0.01
24	A'	242	225	0.00
25	A"	3199	2980	5.84
26	A"	3195	2977	52.29
27	A"	3190	2971	1.36
28	A"	3138	2923	46.82
29	A"	3128	2914	9.95
30	A"	3114	2901	15.26
31	A"	1541	1435	6.74
32	A"	1538	1433	0.09
33	A"	1529	1424	2.23
34	A"	1463	1363	2.90
35	A"	1406	1310	1.75
36	A"	1339	1247	0.28
37	A"	1288	1200	0.01
38	A"	1267	1180	0.40
39	A"	1218	1135	0.04
40	A"	1147	1069	1.03
41	A"	1056	984	0.72
42	A"	918	855	0.10
43	A"	887	826	0.07
44	A"	690	643	0.59
45	A"	474	441	0.35
46	A"	337	314	0.00
47	A"	236	220	0.01
48	A"	120i	112i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37606.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35034.5 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 MP3=FULL/6-31+G**

A	B	C
0.13838	0.12763	0.07858

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-0.039	0.787
C2	0.511	-0.039	-0.787
C3	-0.212	1.337	0.775
C4	-0.212	1.337	-0.775
C5	-0.212	-1.159	1.520
C6	-0.212	-1.159	-1.520
H7	1.525	0.038	1.182
H8	1.525	0.038	-1.182
H9	-1.200	1.315	1.233
H10	-1.200	1.315	-1.233
H11	0.353	2.151	1.224
H12	0.353	2.151	-1.224
H13	-1.259	-1.219	1.230
H14	-1.259	-1.219	-1.230
H15	0.241	-2.131	1.331
H16	-0.186	-0.988	2.596
H17	0.241	-2.131	-1.331
H18	-0.186	-0.988	-2.596

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5730	1.5543	2.2035	1.5215	2.6643	1.0908	2.2152	2.2271	2.9730	2.2390	2.9774	2.1730	2.9311	2.1788	2.1590	2.9891	3.5817
C2	1.5730		2.2035	1.5543	2.6643	1.5215	2.2152	1.0908	2.9730	2.2271	2.9774	2.2390	2.9311	2.1730	2.9891	3.5817	2.1788	2.1590
C3	1.5543	2.2035		1.5509	2.6042	3.3909	2.2064	2.9211	1.0891	2.2384	1.0879	2.2319	2.7991	3.4132	3.5415	2.9529	4.0829	4.0954
C4	2.2035	1.5543	1.5509		3.3909	2.6042	2.9211	2.2064	2.2384	1.0891	2.2319	1.0879	3.4132	2.7991	4.0829	4.0954	3.5415	2.9529
C5	1.5215	2.6643	2.6042	3.3909		3.0408	2.1365	3.4279	2.6788	3.8307	3.3705	4.3367	1.0881	2.9434	1.0898	1.0895	3.0466	4.1202
C6	2.6643	1.5215	3.3909	2.6042	3.0408		3.4279	2.1365	3.8307	2.6788	4.3367	3.3705	2.9434	1.0881	3.0466	4.1202	1.0898	1.0895
H7	1.0908	2.2152	2.2064	2.9211	2.1365	3.4279		2.3630	3.0097	3.8581	2.4165	3.4097	3.0550	3.8917	2.5255	2.4458	3.5592	4.2722
H8	2.2152	1.0908	2.9211	2.2064	3.4279	2.1365	2.3630		3.8581	3.0097	3.4097	2.4165	3.8917	3.0550	3.5592	4.2722	2.5255	2.4458
H9	2.2271	2.9730	1.0891	2.2384	2.6788	3.8307	3.0097	3.8581		2.4658	1.7640	3.0249	2.5345	3.5339	3.7366	2.8615	4.5305	4.5817
H10	2.9730	2.2271	2.2384	1.0891	3.8307	2.6788	3.8581	3.0097	2.4658		3.0249	1.7640	3.5339	2.5345	4.5305	4.5817	3.7366	2.8615
H11	2.2390	2.9774	1.0879	2.2319	3.3705	4.3367	2.4165	3.4097	1.7640	3.0249		2.4488	3.7357	4.4698	4.2852	3.4677	4.9881	4.9739
H12	2.9774	2.2390	2.2319	1.0879	4.3367	3.3705	3.4097	2.4165	3.0249	1.7640	2.4488		4.4698	3.7357	4.9881	4.9739	4.2852	3.4677
H13	2.1730	2.9311	2.7991	3.4132	1.0881	2.9434	3.0550	3.8917	2.5345	3.5339	3.7357	4.4698		2.4597	1.7584	1.7524	3.1047	3.9802
H14	2.9311	2.1730	3.4132	2.7991	2.9434	1.0881	3.8917	3.0550	3.5339	2.5345	4.4698	3.7357	2.4597		3.1047	3.9802	1.7584	1.7524
H15	2.1788	2.9891	3.5415	4.0829	1.0898	3.0466	2.5255	3.5592	3.7366	4.5305	4.2852	4.9881	1.7584	3.1047		1.7581	2.6618	4.1124
H16	2.1590	3.5817	2.9529	4.0954	1.0895	4.1202	2.4458	4.2722	2.8615	4.5817	3.4677	4.9739	1.7524	3.9802	1.7581		4.1124	5.1923
H17	2.9891	2.1788	4.0829	3.5415	3.0466	1.0898	3.5592	2.5255	4.5305	3.7366	4.9881	4.2852	3.1047	1.7584	2.6618	4.1124		1.7581
H18	3.5817	2.1590	4.0954	2.9529	4.1202	1.0895	4.2722	2.4458	4.5817	2.8615	4.9739	3.4677	3.9802	1.7524	4.1124	5.1923	1.7581

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	89.592	C1	C2	C6	118.839
C1	C2	H8	111.230	C1	C3	C4	90.408
C1	C3	H9	113.647	C1	C3	H11	114.705
C1	C5	H13	111.679	C1	C5	H15	112.046
C1	C5	H16	110.468	C2	C1	C3	89.592
C2	C1	C5	118.839	C2	C1	H7	111.230
C2	C4	C3	90.408	C2	C4	H10	113.647
C2	C4	H12	114.705	C2	C6	H14	111.679
C2	C6	H17	112.046	C2	C6	H18	110.468
C3	C1	C5	115.698	C3	C1	H7	111.856
C3	C4	H10	114.836	C3	C4	H12	114.372
C4	C2	C6	115.698	C4	C2	H8	111.856
C4	C3	H9	114.836	C4	C3	H11	114.372
C5	C1	H7	108.616	C6	C2	H8	108.616
H9	C3	H11	108.240	H10	C4	H12	108.240
H13	C5	H15	107.692	H13	C5	H16	107.174
H14	C6	H17	107.692	H14	C6	H18	107.174
H15	C5	H16	107.558	H17	C6	H18	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

	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: MP3=FULL/6-31+G**

States and conformations

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