CCCBDB calculation results Page

using model chemistry: B3LYP/STO-3G

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 B3LYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-233.049977
Energy at 298.15K	-233.062949
HF Energy	-233.049977
Nuclear repulsion energy	245.101537

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3102	7.00
2	A'	3476	3102	0.06
3	A'	3469	3096	2.61
4	A'	3382	3018	1.66
5	A'	3380	3017	5.16
6	A'	3347	2987	0.02
7	A'	3304	2949	1.67
8	A'	3304	2949	5.00
9	A'	1689	1507	2.75
10	A'	1686	1505	3.08
11	A'	1663	1484	0.03
12	A'	1574	1405	0.99
13	A'	1574	1404	0.28
14	A'	1500	1339	2.88
15	A'	1494	1333	7.94
16	A'	1407	1256	5.22
17	A'	1346	1201	0.05
18	A'	1293	1154	2.83
19	A'	1209	1079	0.10
20	A'	1139	1016	2.47
21	A'	1049	937	0.16
22	A'	990	884	2.34
23	A'	949	847	0.71
24	A'	853	761	1.27
25	A'	716	639	0.47
26	A'	450	402	0.79
27	A'	330	295	0.03
28	A'	35	32	0.00
29	A"	3471	3098	1.23
30	A"	3470	3097	2.62
31	A"	3468	3095	0.14
32	A"	3345	2985	4.70
33	A"	1691	1509	1.89
34	A"	1688	1507	0.89
35	A"	1648	1471	0.18
36	A"	1422	1269	4.47
37	A"	1385	1236	0.05
38	A"	1361	1214	0.12
39	A"	1251	1117	2.53
40	A"	1232	1100	0.08
41	A"	1095	977	3.86
42	A"	1016	906	0.00
43	A"	994	887	1.07
44	A"	878	784	0.15
45	A"	399	356	0.01
46	A"	264	236	0.21
47	A"	231	206	0.00
48	A"	217	193	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40304.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 35967.3 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 B3LYP/STO-3G

A	B	C
0.26498	0.07344	0.06576

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.244	0.076	1.104
C2	0.244	0.076	-1.104
C3	-0.667	0.745	0.000
C4	0.847	-0.883	0.000
C5	-0.821	2.290	0.000
C6	0.244	-2.318	0.000
H7	1.002	0.781	1.490
H8	-0.268	-0.401	1.959
H9	1.002	0.781	-1.490
H10	-0.268	-0.401	-1.959
H11	-1.669	0.273	0.000
H12	1.953	-0.952	0.000
H13	0.166	2.785	0.000
H14	-0.859	-2.285	0.000
H15	-1.374	2.629	-0.893
H16	-1.374	2.629	0.893
H17	0.570	-2.878	-0.894
H18	0.570	-2.878	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2083	1.5803	1.5820	2.6938	2.6361	1.1048	1.1047	2.7931	3.1422	2.2173	2.2791	2.9269	2.8299	3.6228	3.0297	3.5809	2.9793
C2	2.2083		1.5803	1.5820	2.6938	2.6361	2.7931	3.1422	1.1048	1.1047	2.2173	2.2791	2.9269	2.8299	3.0297	3.6228	2.9793	3.5809
C3	1.5803	1.5803		2.2237	1.5527	3.1957	2.2378	2.3045	2.2378	2.3045	1.1075	3.1212	2.2034	3.0363	2.2011	2.2011	3.9316	3.9316
C4	1.5820	1.5820	2.2237		3.5851	1.5563	2.2388	2.3055	2.2388	2.3055	2.7687	1.1076	3.7313	2.2078	4.2503	4.2503	2.2033	2.2033
C5	2.6938	2.6938	1.5527	3.5851		4.7296	2.7970	3.3741	2.7970	3.3741	2.1885	4.2663	1.1035	4.5755	1.1040	1.1040	5.4263	5.4263
C6	2.6361	2.6361	3.1957	1.5563	4.7296		3.5207	2.7887	3.5207	2.7887	3.2202	2.1878	5.1038	1.1030	5.2805	5.2805	1.1040	1.1040
H7	1.1048	2.7931	2.2378	2.2388	2.7970	3.5207		1.7970	2.9800	3.8609	3.1003	2.4745	2.6343	3.8833	3.8397	3.0690	4.3878	3.7319
H8	1.1047	3.1422	2.3045	2.3055	3.3741	2.7887	1.7970		3.8609	3.9185	2.5007	3.0124	3.7652	2.7818	4.3053	3.3963	3.8704	2.8242
H9	2.7931	1.1048	2.2378	2.2388	2.7970	3.5207	2.9800	3.8609		1.7970	3.1003	2.4745	2.6343	3.8833	3.0690	3.8397	3.7319	4.3878
H10	3.1422	1.1047	2.3045	2.3055	3.3741	2.7887	3.8609	3.9185	1.7970		2.5007	3.0124	3.7652	2.7818	3.3963	4.3053	2.8242	3.8704
H11	2.2173	2.2173	1.1075	2.7687	2.1885	3.2202	3.1003	2.5007	3.1003	2.5007		3.8227	3.1109	2.6830	2.5366	2.5366	3.9672	3.9672
H12	2.2791	2.2791	3.1212	1.1076	4.2663	2.1878	2.4745	3.0124	2.4745	3.0124	3.8227		4.1422	3.1114	4.9682	4.9682	2.5339	2.5339
H13	2.9269	2.9269	2.2034	3.7313	1.1035	5.1038	2.6343	3.7652	2.6343	3.7652	3.1109	4.1422		5.1727	1.7871	1.7871	5.7476	5.7476
H14	2.8299	2.8299	3.0363	2.2078	4.5755	1.1030	3.8833	2.7818	3.8833	2.7818	2.6830	3.1114	5.1727		5.0207	5.0207	1.7865	1.7865
H15	3.6228	3.0297	2.2011	4.2503	1.1040	5.2805	3.8397	4.3053	3.0690	3.3963	2.5366	4.9682	1.7871	5.0207		1.7867	5.8398	6.1071
H16	3.0297	3.6228	2.2011	4.2503	1.1040	5.2805	3.0690	3.3963	3.8397	4.3053	2.5366	4.9682	1.7871	5.0207	1.7867		6.1071	5.8398
H17	3.5809	2.9793	3.9316	2.2033	5.4263	1.1040	4.3878	3.8704	3.7319	2.8242	3.9672	2.5339	5.7476	1.7865	5.8398	6.1071		1.7873
H18	2.9793	3.5809	3.9316	2.2033	5.4263	1.1040	3.7319	2.8242	4.3878	3.8704	3.9672	2.5339	5.7476	1.7865	6.1071	5.8398	1.7873

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	88.651	C1	C3	C5	118.594
C1	C3	H11	109.916	C1	C4	C2	88.525
C1	C4	C6	114.272	C1	C4	H12	114.706
C2	C3	C5	118.594	C2	C3	H11	109.916
C2	C4	C6	114.272	C2	C4	H12	114.706
C3	C1	C4	89.365	C3	C1	H7	111.687
C3	C1	H8	117.145	C3	C2	C4	89.365
C3	C2	H9	111.687	C3	C2	H10	117.145
C3	C5	H13	110.970	C3	C5	H15	110.760
C3	C5	H16	110.760	C4	C1	H7	111.636
C4	C1	H8	117.101	C4	C2	H9	111.636
C4	C2	H10	117.101	C4	C6	H14	111.097
C4	C6	H17	110.680	C4	C6	H18	110.680
C5	C3	H11	109.574	C6	C4	H12	109.266
H7	C1	H8	108.843	H9	C2	H10	108.843
H13	C5	H15	108.102	H13	C5	H16	108.102
H14	C6	H17	108.093	H14	C6	H18	108.093
H15	C5	H16	108.032	H17	C6	H18	108.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	C	-0.051
4	C	-0.050
5	C	-0.220
6	C	-0.219
7	H	0.067
8	H	0.066
9	H	0.067
10	H	0.066
11	H	0.065
12	H	0.064
13	H	0.070
14	H	0.070
15	H	0.072
16	H	0.072
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	-0.008	0.004	0.000	0.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.680	0.261	0.000
y	0.261	-37.415	0.000
z	0.000	0.000	-37.370

Traceless
	x	y	z
x	0.712	0.261	0.000
y	0.261	-0.390	0.000
z	0.000	0.000	-0.322

Polar
3z²-r²	-0.644
x²-y²	0.735
xy	0.261
xz	0.000
yz	0.000

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

	x	y	z
x	4.461	-0.201	0.000
y	-0.201	5.427	0.000
z	0.000	0.000	4.680

<r²> (average value of r²) Å²

<r²>	198.047
(<r²>)^1/2	14.073

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

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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