CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-235.786570
Energy at 298.15K	-235.799959
HF Energy	-235.786570
Nuclear repulsion energy	247.576643

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3000	114.21
2	A'	3103	2985	35.20
3	A'	3098	2981	37.17
4	A'	3069	2953	12.87
5	A'	3054	2938	7.70
6	A'	3047	2932	14.08
7	A'	3029	2914	33.71
8	A'	3026	2911	33.64
9	A'	1544	1485	11.76
10	A'	1541	1483	0.53
11	A'	1536	1477	2.11
12	A'	1456	1401	7.86
13	A'	1454	1398	0.30
14	A'	1400	1347	0.03
15	A'	1384	1331	9.36
16	A'	1303	1254	3.47
17	A'	1271	1223	0.22
18	A'	1225	1179	0.65
19	A'	1139	1095	0.21
20	A'	1065	1025	0.97
21	A'	987	949	1.10
22	A'	953	917	1.58
23	A'	876	843	1.16
24	A'	800	769	1.24
25	A'	660	635	1.36
26	A'	441	424	0.25
27	A'	326	314	0.08
28	A'	76	73	0.01
29	A"	3112	2993	16.30
30	A"	3103	2985	33.43
31	A"	3100	2982	33.95
32	A"	3054	2938	70.48
33	A"	1542	1483	2.92
34	A"	1540	1481	1.45
35	A"	1521	1463	5.28
36	A"	1315	1265	0.85
37	A"	1310	1260	0.45
38	A"	1253	1206	0.31
39	A"	1166	1122	1.60
40	A"	1153	1110	0.08
41	A"	1025	986	4.53
42	A"	910	875	0.00
43	A"	900	866	0.18
44	A"	836	804	0.10
45	A"	386	371	0.01
46	A"	261	252	0.23
47	A"	248	238	0.01
48	A"	231	222	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36972.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35567.8 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 B3LYP/6-31G

A	B	C
0.26080	0.07555	0.06837

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.243	0.076	1.092
C2	0.243	0.076	-1.092
C3	-0.661	0.740	0.000
C4	0.839	-0.877	0.000
C5	-0.816	2.260	0.000
C6	0.243	-2.290	0.000
H7	0.991	0.780	1.479
H8	-0.258	-0.395	1.945
H9	0.991	0.780	-1.479
H10	-0.258	-0.395	-1.945
H11	-1.655	0.274	0.000
H12	1.933	-0.949	0.000
H13	0.166	2.751	0.000
H14	-0.854	-2.260	0.000
H15	-1.363	2.605	-0.886
H16	-1.363	2.605	0.886
H17	0.561	-2.852	-0.887
H18	0.561	-2.852	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1849	1.5655	1.5678	2.6610	2.6064	1.0968	1.0957	2.7686	3.1146	2.1988	2.2584	2.8905	2.8028	3.5901	3.0025	3.5493	2.9530
C2	2.1849		1.5655	1.5678	2.6610	2.6064	2.7686	3.1146	1.0968	1.0957	2.1988	2.2584	2.8905	2.8028	3.0025	3.5901	2.9530	3.5493
C3	1.5655	1.5655		2.2055	1.5275	3.1619	2.2171	2.2880	2.2171	2.2880	1.0978	3.0951	2.1747	3.0060	2.1810	2.1810	3.8965	3.8965
C4	1.5678	1.5678	2.2055		3.5465	1.5333	2.2263	2.2846	2.2263	2.2846	2.7467	1.0964	3.6906	2.1859	4.2142	4.2142	2.1829	2.1829
C5	2.6610	2.6610	1.5275	3.5465		4.6712	2.7639	3.3381	2.7639	3.3381	2.1555	4.2249	1.0978	4.5196	1.0977	1.0977	5.3678	5.3678
C6	2.6064	2.6064	3.1619	1.5333	4.6712		3.4886	2.7615	3.4886	2.7615	3.1902	2.1574	5.0420	1.0977	5.2273	5.2273	1.0974	1.0974
H7	1.0968	2.7686	2.2171	2.2263	2.7639	3.4886		1.7767	2.9576	3.8293	3.0726	2.4625	2.5988	3.8510	3.8033	3.0367	4.3561	3.7051
H8	1.0957	3.1146	2.2880	2.2846	3.3381	2.7615	1.7767		3.8293	3.8906	2.4867	2.9817	3.7234	2.7599	4.2708	3.3678	3.8381	2.7977
H9	2.7686	1.0968	2.2171	2.2263	2.7639	3.4886	2.9576	3.8293		1.7767	3.0726	2.4625	2.5988	3.8510	3.0367	3.8033	3.7051	4.3561
H10	3.1146	1.0957	2.2880	2.2846	3.3381	2.7615	3.8293	3.8906	1.7767		2.4867	2.9817	3.7234	2.7599	3.3678	4.2708	2.7977	3.8381
H11	2.1988	2.1988	1.0978	2.7467	2.1555	3.1902	3.0726	2.4867	3.0726	2.4867		3.7906	3.0743	2.6575	2.5104	2.5104	3.9333	3.9333
H12	2.2584	2.2584	3.0951	1.0964	4.2249	2.1574	2.4625	2.9817	2.4625	2.9817	3.7906		4.1006	3.0801	4.9274	4.9274	2.5086	2.5086
H13	2.8905	2.8905	2.1747	3.6906	1.0978	5.0420	2.5988	3.7234	2.5988	3.7234	3.0743	4.1006		5.1140	1.7736	1.7736	5.6872	5.6872
H14	2.8028	2.8028	3.0060	2.1859	4.5196	1.0977	3.8510	2.7599	3.8510	2.7599	2.6575	3.0801	5.1140		4.9708	4.9708	1.7721	1.7721
H15	3.5901	3.0025	2.1810	4.2142	1.0977	5.2273	3.8033	4.2708	3.0367	3.3678	2.5104	4.9274	1.7736	4.9708		1.7730	5.7862	6.0520
H16	3.0025	3.5901	2.1810	4.2142	1.0977	5.2273	3.0367	3.3678	3.8033	4.2708	2.5104	4.9274	1.7736	4.9708	1.7730		6.0520	5.7862
H17	3.5493	2.9530	3.8965	2.1829	5.3678	1.0974	4.3561	3.8381	3.7051	2.7977	3.9333	2.5086	5.6872	1.7721	5.7862	6.0520		1.7745
H18	2.9530	3.5493	3.8965	2.1829	5.3678	1.0974	3.7051	2.7977	4.3561	3.8381	3.9333	2.5086	5.6872	1.7721	6.0520	5.7862	1.7745

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	88.509	C1	C3	C5	118.700
C1	C3	H11	110.060	C1	C4	C2	88.343
C1	C4	C6	114.381	C1	C4	H12	114.769
C2	C3	C5	118.700	C2	C3	H11	110.060
C2	C4	C6	114.381	C2	C4	H12	114.769
C3	C1	C4	89.483	C3	C1	H7	111.559
C3	C1	H8	117.491	C3	C2	C4	89.483
C3	C2	H9	111.559	C3	C2	H10	117.491
C3	C5	H13	110.792	C3	C5	H15	111.309
C3	C5	H16	111.309	C4	C1	H7	112.126
C4	C1	H8	117.023	C4	C2	H9	112.126
C4	C2	H10	117.023	C4	C6	H14	111.294
C4	C6	H17	111.077	C4	C6	H18	111.077
C5	C3	H11	109.282	C6	C4	H12	109.123
H7	C1	H8	108.263	H9	C2	H10	108.263
H13	C5	H15	107.770	H13	C5	H16	107.770
H14	C6	H17	107.663	H14	C6	H18	107.663
H15	C5	H16	107.727	H17	C6	H18	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	-0.244
3	C	-0.095
4	C	-0.110
5	C	-0.409
6	C	-0.403
7	H	0.123
8	H	0.121
9	H	0.123
10	H	0.121
11	H	0.121
12	H	0.116
13	H	0.127
14	H	0.129
15	H	0.131
16	H	0.131
17	H	0.131
18	H	0.131

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

	x	y	z	Total
	-0.026	0.002	0.000	0.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.472	0.253	0.000
y	0.253	-40.302	0.000
z	0.000	0.000	-40.226

Traceless
	x	y	z
x	0.792	0.253	0.000
y	0.253	-0.453	0.000
z	0.000	0.000	-0.339

Polar
3z²-r²	-0.678
x²-y²	0.830
xy	0.253
xz	0.000
yz	0.000

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

	x	y	z
x	8.389	-0.483	0.000
y	-0.483	9.966	0.000
z	0.000	0.000	8.756

<r²> (average value of r²) Å²

<r²>	195.194
(<r²>)^1/2	13.971

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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