CCCBDB calculation results Page

using model chemistry: HSEh1PBE/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-234.295643
Energy at 298.15K	-234.309116
HF Energy	-234.295643
Nuclear repulsion energy	249.125266

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3035	53.83
2	A'	3136	3011	41.11
3	A'	3132	3006	25.53
4	A'	3114	2989	4.48
5	A'	3102	2978	3.84
6	A'	3091	2967	2.89
7	A'	3054	2931	21.97
8	A'	3053	2931	24.67
9	A'	1562	1499	14.35
10	A'	1559	1496	5.20
11	A'	1530	1469	0.93
12	A'	1460	1401	18.74
13	A'	1456	1398	1.80
14	A'	1395	1339	0.08
15	A'	1372	1317	5.40
16	A'	1302	1250	8.94
17	A'	1271	1220	4.65
18	A'	1222	1173	1.39
19	A'	1138	1092	0.17
20	A'	1064	1021	0.63
21	A'	997	957	2.31
22	A'	965	926	2.96
23	A'	878	843	2.29
24	A'	814	782	2.11
25	A'	669	642	2.07
26	A'	431	413	0.38
27	A'	325	312	0.14
28	A'	98	94	0.02
29	A"	3156	3029	9.67
30	A"	3127	3002	25.40
31	A"	3126	3000	19.33
32	A"	3088	2965	43.69
33	A"	1560	1497	6.24
34	A"	1559	1496	0.87
35	A"	1511	1450	8.92
36	A"	1304	1251	0.10
37	A"	1297	1245	0.00
38	A"	1245	1195	0.26
39	A"	1166	1120	1.59
40	A"	1156	1109	0.29
41	A"	1035	993	8.68
42	A"	913	877	0.00
43	A"	898	862	0.01
44	A"	818	785	0.38
45	A"	389	373	0.02
46	A"	275	264	0.44
47	A"	262	251	0.01
48	A"	237	228	0.17

Unscaled Zero Point Vibrational Energy (zpe) 37234.9 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 35741.8 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 HSEh1PBE/3-21G*

A	B	C
0.25395	0.07782	0.07094

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.081	1.093
C2	0.252	0.081	-1.093
C3	-0.673	0.710	0.000
C4	0.865	-0.857	0.000
C5	-0.850	2.220	0.000
C6	0.252	-2.251	0.000
H7	0.985	0.810	1.458
H8	-0.236	-0.404	1.945
H9	0.985	0.810	-1.458
H10	-0.236	-0.404	-1.945
H11	-1.650	0.210	0.000
H12	1.959	-0.920	0.000
H13	0.129	2.717	0.000
H14	-0.844	-2.192	0.000
H15	-1.402	2.549	-0.889
H16	-1.402	2.549	0.889
H17	0.564	-2.813	-0.890
H18	0.564	-2.813	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1861	1.5640	1.5659	2.6421	2.5760	1.0963	1.0947	2.7530	3.1146	2.1972	2.2605	2.8560	2.7502	3.5714	2.9780	3.5218	2.9177
C2	2.1861		1.5640	1.5659	2.6421	2.5760	2.7530	3.1146	1.0963	1.0947	2.1972	2.2605	2.8560	2.7502	2.9780	3.5714	2.9177	3.5218
C3	1.5640	1.5640		2.1964	1.5199	3.1025	2.2104	2.2832	2.2104	2.2832	1.0968	3.0957	2.1614	2.9069	2.1689	2.1689	3.8381	3.8381
C4	1.5659	1.5659	2.1964		3.5225	1.5232	2.2186	2.2804	2.2186	2.2804	2.7323	1.0951	3.6492	2.1690	4.1876	4.1876	2.1693	2.1693
C5	2.6421	2.6421	1.5199	3.5225		4.6047	2.7344	3.3226	2.7344	3.3226	2.1629	4.2120	1.0977	4.4115	1.0974	1.0974	5.3021	5.3021
C6	2.5760	2.5760	3.1025	1.5232	4.6047		3.4696	2.7264	3.4696	2.7264	3.1106	2.1650	4.9699	1.0977	5.1547	5.1547	1.0973	1.0973
H7	1.0963	2.7530	2.2104	2.2186	2.7344	3.4696		1.7890	2.9170	3.8138	3.0703	2.4635	2.5484	3.8059	3.7724	3.0075	4.3378	3.6913
H8	1.0947	3.1146	2.2832	2.2804	3.3226	2.7264	1.7890		3.8138	3.8891	2.4812	2.9774	3.6950	2.7108	4.2553	3.3457	3.8047	2.7486
H9	2.7530	1.0963	2.2104	2.2186	2.7344	3.4696	2.9170	3.8138		1.7890	3.0703	2.4635	2.5484	3.8059	3.0075	3.7724	3.6913	4.3378
H10	3.1146	1.0947	2.2832	2.2804	3.3226	2.7264	3.8138	3.8891	1.7890		2.4812	2.9774	3.6950	2.7108	3.3457	4.2553	2.7486	3.8047
H11	2.1972	2.1972	1.0968	2.7323	2.1629	3.1106	3.0703	2.4812	3.0703	2.4812		3.7812	3.0737	2.5336	2.5143	2.5143	3.8509	3.8509
H12	2.2605	2.2605	3.0957	1.0951	4.2120	2.1650	2.4635	2.9774	2.4635	2.9774	3.7812		4.0709	3.0783	4.9111	4.9111	2.5142	2.5142
H13	2.8560	2.8560	2.1614	3.6492	1.0977	4.9699	2.5484	3.6950	2.5484	3.6950	3.0737	4.0709		5.0044	1.7786	1.7786	5.6175	5.6175
H14	2.7502	2.7502	2.9069	2.1690	4.4115	1.0977	3.8059	2.7108	3.8059	2.7108	2.5336	3.0783	5.0044		4.8558	4.8558	1.7776	1.7776
H15	3.5714	2.9780	2.1689	4.1876	1.0974	5.1547	3.7724	4.2553	3.0075	3.3457	2.5143	4.9111	1.7786	4.8558		1.7778	5.7108	5.9814
H16	2.9780	3.5714	2.1689	4.1876	1.0974	5.1547	3.0075	3.3457	3.7724	4.2553	2.5143	4.9111	1.7786	4.8558	1.7778		5.9814	5.7108
H17	3.5218	2.9177	3.8381	2.1693	5.3021	1.0973	4.3378	3.8047	3.6913	2.7486	3.8509	2.5142	5.6175	1.7776	5.7108	5.9814		1.7796
H18	2.9177	3.5218	3.8381	2.1693	5.3021	1.0973	3.6913	2.7486	4.3378	3.8047	3.8509	2.5142	5.6175	1.7776	5.9814	5.7108	1.7796

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.674	C1	C3	C5	117.894
C1	C3	H11	110.088	C1	C4	C2	88.543
C1	C4	C6	113.000	C1	C4	H12	115.168
C2	C3	C5	117.894	C2	C3	H11	110.088
C2	C4	C6	113.000	C2	C4	H12	115.168
C3	C1	C4	89.132	C3	C1	H7	111.160
C3	C1	H8	117.255	C3	C2	C4	89.132
C3	C2	H9	111.160	C3	C2	H10	117.255
C3	C5	H13	110.286	C3	C5	H15	110.892
C3	C5	H16	110.892	C4	C1	H7	111.678
C4	C1	H8	116.879	C4	C2	H9	111.678
C4	C2	H10	116.879	C4	C6	H14	110.646
C4	C6	H17	110.706	C4	C6	H18	110.706
C5	C3	H11	110.449	C6	C4	H12	110.493
H7	C1	H8	109.471	H9	C2	H10	109.471
H13	C5	H15	108.243	H13	C5	H16	108.243
H14	C6	H17	108.160	H14	C6	H18	108.160
H15	C5	H16	108.189	H17	C6	H18	108.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.374
3	C	-0.267
4	C	-0.296
5	C	-0.612
6	C	-0.594
7	H	0.214
8	H	0.204
9	H	0.214
10	H	0.204
11	H	0.218
12	H	0.207
13	H	0.204
14	H	0.208
15	H	0.211
16	H	0.211
17	H	0.210
18	H	0.210

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

	x	y	z	Total
	-0.038	0.024	0.000	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.336	0.401	0.000
y	0.401	-39.949	0.000
z	0.000	0.000	-39.980

Traceless
	x	y	z
x	0.629	0.401	0.000
y	0.401	-0.291	0.000
z	0.000	0.000	-0.338

Polar
3z²-r²	-0.675
x²-y²	0.613
xy	0.401
xz	0.000
yz	0.000

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

	x	y	z
x	8.010	-0.559	0.000
y	-0.559	9.485	0.000
z	0.000	0.000	8.311

<r²> (average value of r²) Å²

<r²>	190.690
(<r²>)^1/2	13.809

	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 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)