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/Def2TZVPP

	hartrees
Energy at 0K	-234.252271
Energy at 298.15K
HF Energy	-234.252271
Nuclear repulsion energy	252.510115

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2934	148.86
2	A'	3221	2919	60.18
3	A'	3206	2906	40.37
4	A'	3191	2893	15.28
5	A'	3178	2881	61.02
6	A'	3155	2859	46.28
7	A'	1627	1475	0.48
8	A'	1622	1470	7.71
9	A'	1620	1468	6.45
10	A'	1539	1395	4.30
11	A'	1485	1346	2.45
12	A'	1414	1282	0.18
13	A'	1367	1239	1.10
14	A'	1291	1170	0.49
15	A'	1193	1081	0.91
16	A'	1104	1001	0.68
17	A'	1051	953	0.74
18	A'	1016	921	0.88
19	A'	969	878	0.09
20	A'	811	735	0.41
21	A'	788	714	0.83
22	A'	384	348	0.08
23	A'	298	270	0.02
24	A'	251	227	0.01
25	A"	3213	2912	18.92
26	A"	3206	2906	5.00
27	A"	3201	2901	67.99
28	A"	3175	2877	63.35
29	A"	3159	2863	9.09
30	A"	3149	2854	15.75
31	A"	1609	1459	3.05
32	A"	1606	1456	2.15
33	A"	1598	1449	2.42
34	A"	1535	1391	2.48
35	A"	1485	1346	1.99
36	A"	1422	1289	0.54
37	A"	1387	1257	0.02
38	A"	1344	1218	0.25
39	A"	1283	1163	0.02
40	A"	1208	1095	1.55
41	A"	1095	992	0.88
42	A"	967	876	0.09
43	A"	924	837	0.16
44	A"	728	660	0.57
45	A"	503	456	0.22
46	A"	362	328	0.00
47	A"	255	232	0.01
48	A"	100i	90i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38665.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35045.9 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/Def2TZVPP

A	B	C
0.13909	0.12704	0.07827

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	-0.041	0.786
C2	0.505	-0.041	-0.786
C3	-0.210	1.334	0.772
C4	-0.210	1.334	-0.772
C5	-0.210	-1.155	1.534
C6	-0.210	-1.155	-1.534
H7	1.514	0.036	1.175
H8	1.514	0.036	-1.175
H9	-1.192	1.322	1.228
H10	-1.192	1.322	-1.228
H11	0.357	2.142	1.215
H12	0.357	2.142	-1.215
H13	-1.255	-1.224	1.261
H14	-1.255	-1.224	-1.261
H15	0.240	-2.125	1.353
H16	-0.174	-0.978	2.604
H17	0.240	-2.125	-1.353
H18	-0.174	-0.978	-2.604

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5713	1.5501	2.1977	1.5203	2.6705	1.0842	2.2063	2.2211	2.9653	2.2298	2.9647	2.1733	2.9471	2.1757	2.1548	2.9977	3.5812
C2	1.5713		2.1977	1.5501	2.6705	1.5203	2.2063	1.0842	2.9653	2.2211	2.9647	2.2298	2.9471	2.1733	2.9977	3.5812	2.1757	2.1548
C3	1.5501	2.1977		1.5447	2.6024	3.3928	2.1952	2.9066	1.0825	2.2284	1.0819	2.2188	2.8061	3.4306	3.5357	2.9495	4.0844	4.0918
C4	2.1977	1.5501	1.5447		3.3928	2.6024	2.9066	2.1952	2.2284	1.0825	2.2188	1.0819	3.4306	2.8061	4.0844	4.0918	3.5357	2.9495
C5	1.5203	2.6705	2.6024	3.3928		3.0677	2.1261	3.4248	2.6813	3.8372	3.3602	4.3294	1.0821	2.9843	1.0844	1.0848	3.0788	4.1413
C6	2.6705	1.5203	3.3928	2.6024	3.0677		3.4248	2.1261	3.8372	2.6813	4.3294	3.3602	2.9843	1.0821	3.0788	4.1413	1.0844	1.0848
H7	1.0842	2.2063	2.1952	2.9066	2.1261	3.4248		2.3499	2.9963	3.8405	2.4028	3.3886	3.0437	3.8973	2.5151	2.4327	3.5618	4.2608
H8	2.2063	1.0842	2.9066	2.1952	3.4248	2.1261	2.3499		3.8405	2.9963	3.3886	2.4028	3.8973	3.0437	3.5618	4.2608	2.5151	2.4327
H9	2.2211	2.9653	1.0825	2.2284	2.6813	3.8372	2.9963	3.8405		2.4561	1.7530	3.0067	2.5468	3.5608	3.7339	2.8665	4.5376	4.5833
H10	2.9653	2.2211	2.2284	1.0825	3.8372	2.6813	3.8405	2.9963	2.4561		3.0067	1.7530	3.5608	2.5468	4.5376	4.5833	3.7339	2.8665
H11	2.2298	2.9647	1.0819	2.2188	3.3602	4.3294	2.4028	3.3886	1.7530	3.0067		2.4294	3.7326	4.4786	4.2704	3.4560	4.9812	4.9593
H12	2.9647	2.2298	2.2188	1.0819	4.3294	3.3602	3.3886	2.4028	3.0067	1.7530	2.4294		4.4786	3.7326	4.9812	4.9593	4.2704	3.4560
H13	2.1733	2.9471	2.8061	3.4306	1.0821	2.9843	3.0437	3.8973	2.5468	3.5608	3.7326	4.4786		2.5215	1.7473	1.7416	3.1429	4.0203
H14	2.9471	2.1733	3.4306	2.8061	2.9843	1.0821	3.8973	3.0437	3.5608	2.5468	4.4786	3.7326	2.5215		3.1429	4.0203	1.7473	1.7416
H15	2.1757	2.9977	3.5357	4.0844	1.0844	3.0788	2.5151	3.5618	3.7339	4.5376	4.2704	4.9812	1.7473	3.1429		1.7461	2.7065	4.1403
H16	2.1548	3.5812	2.9495	4.0918	1.0848	4.1413	2.4327	4.2608	2.8665	4.5833	3.4560	4.9593	1.7416	4.0203	1.7461		4.1403	5.2071
H17	2.9977	2.1757	4.0844	3.5357	3.0788	1.0844	3.5618	2.5151	4.5376	3.7339	4.9812	4.2704	3.1429	1.7473	2.7065	4.1403		1.7461
H18	3.5812	2.1548	4.0918	2.9495	4.1413	1.0848	4.2608	2.4327	4.5833	2.8665	4.9593	3.4560	4.0203	1.7416	4.1403	5.2071	1.7461

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	89.508	C1	C2	C6	119.482
C1	C2	H8	111.044	C1	C3	C4	90.492
C1	C3	H9	113.883	C1	C3	H11	114.649
C1	C5	H13	112.161	C1	C5	H15	112.210
C1	C5	H16	110.495	C2	C1	C3	89.508
C2	C1	C5	119.482	C2	C1	H7	111.044
C2	C4	C3	90.492	C2	C4	H10	113.883
C2	C4	H12	114.649	C2	C6	H14	112.161
C2	C6	H17	112.210	C2	C6	H18	110.495
C3	C1	C5	115.898	C3	C1	H7	111.659
C3	C4	H10	114.897	C3	C4	H12	114.136
C4	C2	C6	115.898	C4	C2	H8	111.659
C4	C3	H9	114.897	C4	C3	H11	114.136
C5	C1	H7	108.272	C6	C2	H8	108.272
H9	C3	H11	108.177	H10	C4	H12	108.177
H13	C5	H15	107.513	H13	C5	H16	106.973
H14	C6	H17	107.513	H14	C6	H18	106.973
H15	C5	H16	107.212	H17	C6	H18	107.212

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.082
2	C	0.082
3	C	-0.159
4	C	-0.159
5	C	-0.239
6	C	-0.239
7	H	0.041
8	H	0.041
9	H	0.053
10	H	0.053
11	H	0.055
12	H	0.055
13	H	0.045
14	H	0.045
15	H	0.058
16	H	0.065
17	H	0.058
18	H	0.065

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

	x	y	z	Total
	0.170	-0.015	0.000	0.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.680	0.169	0.000
y	0.169	-41.064	0.000
z	0.000	0.000	-40.859

Traceless
	x	y	z
x	1.282	0.169	0.000
y	0.169	-0.795	0.000
z	0.000	0.000	-0.487

Polar
3z²-r²	-0.975
x²-y²	1.385
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	8.820	-0.080	0.000
y	-0.080	10.238	0.000
z	0.000	0.000	10.383

<r²> (average value of r²) Å²

<r²>	175.590
(<r²>)^1/2	13.251

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.254223
Energy at 298.15K	-234.268080
HF Energy	-234.254223
Nuclear repulsion energy	253.555593

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	2931	137.09
2	A	3219	2918	26.94
3	A	3213	2913	83.23
4	A	3210	2910	7.85
5	A	3207	2907	57.23
6	A	3199	2900	45.25
7	A	3189	2891	19.63
8	A	3176	2879	65.79
9	A	3172	2875	41.94
10	A	3157	2861	15.07
11	A	3153	2858	43.98
12	A	3149	2854	22.31
13	A	1629	1477	1.60
14	A	1622	1470	1.40
15	A	1620	1468	9.10
16	A	1610	1459	4.68
17	A	1608	1457	3.66
18	A	1603	1453	1.60
19	A	1539	1395	4.08
20	A	1538	1394	4.21
21	A	1497	1357	2.19
22	A	1487	1348	2.75
23	A	1420	1287	0.14
24	A	1407	1275	0.20
25	A	1383	1253	0.07
26	A	1371	1243	0.71
27	A	1325	1201	0.58
28	A	1288	1167	0.06
29	A	1279	1159	0.84
30	A	1206	1093	1.21
31	A	1195	1083	1.34
32	A	1118	1013	0.96
33	A	1085	983	0.55
34	A	1039	942	1.00
35	A	1015	920	0.70
36	A	971	880	0.21
37	A	960	870	0.25
38	A	948	860	0.27
39	A	834	756	0.55
40	A	802	727	0.31
41	A	686	622	1.79
42	A	522	473	0.22
43	A	379	344	0.09
44	A	364	330	0.04
45	A	286	259	0.01
46	A	261	237	0.02
47	A	239	217	0.02
48	A	140	127	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38776.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35147.1 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/Def2TZVPP

A	B	C
0.14669	0.12141	0.08040

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	0.241	0.527
C2	-0.777	-0.162	0.475
C3	1.102	-1.127	-0.102
C4	-0.396	-1.433	-0.321
C5	1.209	1.454	-0.260
C6	-1.806	0.765	-0.151
H7	1.091	0.341	1.547
H8	-1.124	-0.422	1.469
H9	1.700	-1.068	-1.003
H10	-0.701	-1.395	-1.360
H11	1.595	-1.811	0.576
H12	-0.747	-2.370	0.091
H13	0.940	1.392	-1.307
H14	-1.548	1.041	-1.164
H15	0.799	2.377	0.131
H16	2.290	1.534	-0.217
H17	-1.927	1.680	0.418
H18	-2.777	0.282	-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		1.5676	1.5492	2.1922	1.5210	2.6842	1.0839	2.1884	2.2314	2.8819	2.2242	3.0342	2.1755	2.9535	2.1738	2.1531	3.0299	3.5871
C2	1.5676		2.1898	1.5476	2.6638	1.5208	2.2117	1.0840	3.0234	2.2123	2.8903	2.2406	2.9230	2.1753	3.0085	3.5722	2.1728	2.1546
C3	1.5492	2.1898		1.5447	2.5879	3.4704	2.2075	2.8139	1.0830	2.2149	1.0815	2.2361	2.7979	3.5852	3.5253	2.9164	4.1625	4.1282
C4	2.1922	1.5476	1.5447		3.3035	2.6175	2.9748	2.1810	2.2343	1.0830	2.2163	1.0817	3.2773	2.8566	4.0189	4.0034	3.5474	2.9374
C5	1.5210	2.6638	2.5879	3.3035		3.0948	2.1251	3.4568	2.6738	3.6019	3.3919	4.3088	1.0829	2.9303	1.0837	1.0847	3.2160	4.1550
C6	2.6842	1.5208	3.4704	2.6175	3.0948		3.3852	2.1217	4.0474	2.7113	4.3284	3.3177	3.0452	1.0816	3.0766	4.1681	1.0845	1.0849
H7	1.0839	2.2117	2.2075	2.9748	2.1251	3.3852		2.3440	2.9754	3.8308	2.4138	3.5842	3.0452	3.8477	2.4970	2.4429	3.4894	4.2413
H8	2.1884	1.0840	2.8139	2.1810	3.4568	2.1217	2.3440		3.8079	3.0213	3.1806	2.4151	3.9064	3.0426	3.6501	4.2800	2.4841	2.4470
H9	2.2314	3.0234	1.0830	2.2343	2.6738	4.0474	2.9754	3.8079		2.4498	1.7479	2.9801	2.5928	3.8761	3.7370	2.7808	4.7671	4.7462
H10	2.8819	2.2123	2.2149	1.0830	3.6019	2.7113	3.8308	3.0213	2.4498		3.0318	1.7480	3.2353	2.5869	4.3250	4.3396	3.7582	2.9136
H11	2.2242	2.8903	1.0815	2.2163	3.3919	4.3284	2.4138	3.1806	1.7479	3.0318		2.4563	3.7732	4.5870	4.2863	3.5069	4.9615	4.9075
H12	3.0342	2.2406	2.2361	1.0817	4.3088	3.3177	3.5842	2.4151	2.9801	1.7480	2.4563		4.3536	3.7215	4.9924	4.9552	4.2309	3.3513
H13	2.1755	2.9230	2.7979	3.2773	1.0829	3.0452	3.0452	3.9064	2.5928	3.2353	3.7732	4.3536		2.5166	1.7491	1.7410	3.3583	4.0366
H14	2.9535	2.1753	3.5852	2.8566	2.9303	1.0816	3.8477	3.0426	3.8761	2.5869	4.5870	3.7215	2.5166		2.9951	3.9834	1.7483	1.7418
H15	2.1738	3.0085	3.5253	4.0189	1.0837	3.0766	2.4970	3.6501	3.7370	4.3250	4.2863	4.9924	1.7491	2.9951		1.7477	2.8277	4.1569
H16	2.1531	3.5722	2.9164	4.0034	1.0847	4.1681	2.4429	4.2800	2.7808	4.3396	3.5069	4.9552	1.7410	3.9834	1.7477		4.2663	5.2190
H17	3.0299	2.1728	4.1625	3.5474	3.2160	1.0845	3.4894	2.4841	4.7671	3.7582	4.9615	4.2309	3.3583	1.7483	2.8277	4.2663		1.7464
H18	3.5871	2.1546	4.1282	2.9374	4.1550	1.0849	4.2413	2.4470	4.7462	2.9136	4.9075	3.3513	4.0366	1.7418	4.1569	5.2190	1.7464

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	89.447	C1	C2	C6	120.701
C1	C2	H8	109.890	C1	C3	C4	90.234
C1	C3	H9	114.784	C1	C3	H11	114.275
C1	C5	H13	112.238	C1	C5	H15	112.049
C1	C5	H16	110.320	C2	C1	C3	89.264
C2	C1	C5	119.175	C2	C1	H7	111.745
C2	C4	C3	90.167	C2	C4	H10	113.311
C2	C4	H12	115.766	C2	C6	H14	112.318
C2	C6	H17	111.931	C2	C6	H18	110.444
C3	C1	C5	114.895	C3	C1	H7	112.741
C3	C4	H10	113.738	C3	C4	H12	115.603
C4	C2	C6	117.089	C4	C2	H8	110.717
C4	C3	H9	115.366	C4	C3	H11	113.947
C5	C1	H7	108.157	C6	C2	H8	107.909
H9	C3	H11	107.717	H10	C4	H12	107.711
H13	C5	H15	107.672	H13	C5	H16	106.880
H14	C6	H17	107.637	H14	C6	H18	107.020
H15	C5	H16	107.420	H17	C6	H18	107.225

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.093
2	C	0.064
3	C	-0.117
4	C	-0.145
5	C	-0.254
6	C	-0.225
7	H	0.028
8	H	0.038
9	H	0.042
10	H	0.040
11	H	0.050
12	H	0.044
13	H	0.050
14	H	0.044
15	H	0.059
16	H	0.065
17	H	0.059
18	H	0.064

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

	x	y	z	Total
	-0.024	0.006	0.149	0.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.008	0.252	-0.125
y	0.252	-40.749	-0.245
z	-0.125	-0.245	-39.858

Traceless
	x	y	z
x	-0.705	0.252	-0.125
y	0.252	-0.316	-0.245
z	-0.125	-0.245	1.021

Polar
3z²-r²	2.042
x²-y²	-0.259
xy	0.252
xz	-0.125
yz	-0.245

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

	x	y	z
x	10.456	-0.015	0.005
y	-0.015	10.153	0.083
z	0.005	0.083	8.925

<r²> (average value of r²) Å²

<r²>	173.777
(<r²>)^1/2	13.182

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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