CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-41.116040
Energy at 298.15K	-41.129288
HF Energy	-41.116040
Nuclear repulsion energy	138.448870

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	2981	191.43
2	A'	3065	2972	28.24
3	A'	3060	2966	38.11
4	A'	3031	2938	16.68
5	A'	3016	2924	10.71
6	A'	3013	2921	15.44
7	A'	2998	2907	47.63
8	A'	2996	2905	33.95
9	A'	1512	1465	8.63
10	A'	1507	1461	0.92
11	A'	1503	1457	3.37
12	A'	1418	1374	6.32
13	A'	1415	1372	0.61
14	A'	1373	1331	0.92
15	A'	1355	1314	12.73
16	A'	1272	1233	1.54
17	A'	1243	1205	0.36
18	A'	1188	1152	0.41
19	A'	1111	1077	0.44
20	A'	1031	999	0.78
21	A'	952	923	0.75
22	A'	931	902	0.43
23	A'	856	829	0.65
24	A'	785	761	0.91
25	A'	640	621	1.31
26	A'	424	411	0.04
27	A'	314	304	0.09
28	A'	81	79	0.01
29	A"	3067	2973	53.17
30	A"	3063	2970	27.76
31	A"	3062	2968	34.30
32	A"	3012	2920	108.61
33	A"	1508	1462	4.13
34	A"	1506	1460	0.01
35	A"	1483	1437	2.87
36	A"	1287	1248	0.80
37	A"	1263	1224	0.02
38	A"	1225	1188	0.08
39	A"	1139	1104	0.48
40	A"	1120	1085	0.00
41	A"	989	959	2.67
42	A"	896	869	0.01
43	A"	887	860	0.43
44	A"	800	775	0.09
45	A"	371	359	0.00
46	A"	254	247	0.06
47	A"	249	241	0.00
48	A"	230	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36287.0 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 35176.6 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/CEP-121G*

A	B	C
0.25794	0.07526	0.06833

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.249	0.079	1.093
C2	0.249	0.079	-1.093
C3	-0.663	0.735	0.000
C4	0.847	-0.875	0.000
C5	-0.836	2.261	0.000
C6	0.249	-2.294	0.000
H7	0.996	0.789	1.475
H8	-0.247	-0.392	1.953
H9	0.996	0.789	-1.475
H10	-0.247	-0.392	-1.953
H11	-1.654	0.258	0.000
H12	1.944	-0.946	0.000
H13	0.139	2.768	0.000
H14	-0.850	-2.270	0.000
H15	-1.389	2.602	-0.887
H16	-1.389	2.602	0.887
H17	0.567	-2.858	-0.888
H18	0.567	-2.858	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1865	1.5677	1.5698	2.6704	2.6129	1.0989	1.0988	2.7674	3.1220	2.2014	2.2625	2.9048	2.8145	3.6009	3.0145	3.5574	2.9618
C2	2.1865		1.5677	1.5698	2.6704	2.6129	2.7674	3.1220	1.0989	1.0988	2.2014	2.2625	2.9048	2.8145	3.0145	3.6009	2.9618	3.5574
C3	1.5677	1.5677		2.2081	1.5352	3.1636	2.2209	2.2929	2.2209	2.2929	1.0993	3.1022	2.1856	3.0110	2.1902	2.1902	3.9008	3.9008
C4	1.5698	1.5698	2.2081		3.5593	1.5396	2.2288	2.2902	2.2288	2.2902	2.7455	1.0988	3.7117	2.1967	4.2280	4.2280	2.1906	2.1906
C5	2.6704	2.6704	1.5352	3.5593		4.6821	2.7749	3.3464	2.7749	3.3464	2.1631	4.2440	1.0994	4.5307	1.0994	1.0994	5.3816	5.3816
C6	2.6129	2.6129	3.1636	1.5396	4.6821		3.4982	2.7706	3.4982	2.7706	3.1830	2.1654	5.0634	1.0992	5.2380	5.2380	1.0991	1.0991
H7	1.0989	2.7674	2.2209	2.2288	2.7749	3.4982		1.7803	2.9504	3.8330	3.0787	2.4666	2.6132	3.8652	3.8151	3.0529	4.3668	3.7188
H8	1.0988	3.1220	2.2929	2.2902	3.3464	2.7706	1.7803		3.8330	3.9055	2.4926	2.9868	3.7351	2.7753	4.2815	3.3766	3.8489	2.8069
H9	2.7674	1.0989	2.2209	2.2288	2.7749	3.4982	2.9504	3.8330		1.7803	3.0787	2.4666	2.6132	3.8652	3.0529	3.8151	3.7188	4.3668
H10	3.1220	1.0988	2.2929	2.2902	3.3464	2.7706	3.8330	3.9055	1.7803		2.4926	2.9868	3.7351	2.7753	3.3766	4.2815	2.8069	3.8489
H11	2.2014	2.2014	1.0993	2.7455	2.1631	3.1830	3.0787	2.4926	3.0787	2.4926		3.7934	3.0846	2.6525	2.5200	2.5200	3.9282	3.9282
H12	2.2625	2.2625	3.1022	1.0988	4.2440	2.1654	2.4666	2.9868	2.4666	2.9868	3.7934		4.1295	3.0915	4.9477	4.9477	2.5178	2.5178
H13	2.9048	2.9048	2.1856	3.7117	1.0994	5.0634	2.6132	3.7351	2.6132	3.7351	3.0846	4.1295		5.1344	1.7746	1.7746	5.7122	5.7122
H14	2.8145	2.8145	3.0110	2.1967	4.5307	1.0992	3.8652	2.7753	3.8652	2.7753	2.6525	3.0915	5.1344		4.9810	4.9810	1.7728	1.7728
H15	3.6009	3.0145	2.1902	4.2280	1.0994	5.2380	3.8151	4.2815	3.0529	3.3766	2.5200	4.9477	1.7746	4.9810		1.7744	5.7997	6.0653
H16	3.0145	3.6009	2.1902	4.2280	1.0994	5.2380	3.0529	3.3766	3.8151	4.2815	2.5200	4.9477	1.7746	4.9810	1.7744		6.0653	5.7997
H17	3.5574	2.9618	3.9008	2.1906	5.3816	1.0991	4.3668	3.8489	3.7188	2.8069	3.9282	2.5178	5.7122	1.7728	5.7997	6.0653		1.7757
H18	2.9618	3.5574	3.9008	2.1906	5.3816	1.0991	3.7188	2.8069	4.3668	3.8489	3.9282	2.5178	5.7122	1.7728	6.0653	5.7997	1.7757

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	88.432	C1	C3	C5	118.773
C1	C3	H11	110.025	C1	C4	C2	88.278
C1	C4	C6	114.344	C1	C4	H12	114.803
C2	C3	C5	118.773	C2	C3	H11	110.025
C2	C4	C6	114.344	C2	C4	H12	114.803
C3	C1	C4	89.460	C3	C1	H7	111.582
C3	C1	H8	117.531	C3	C2	C4	89.460
C3	C2	H9	111.582	C3	C2	H10	117.531
C3	C5	H13	111.024	C3	C5	H15	111.392
C3	C5	H16	111.392	C4	C1	H7	112.055
C4	C1	H8	117.126	C4	C2	H9	112.055
C4	C2	H10	117.126	C4	C6	H14	111.615
C4	C6	H17	111.134	C4	C6	H18	111.134
C5	C3	H11	109.269	C6	C4	H12	109.173
H7	C1	H8	108.199	H9	C2	H10	108.199
H13	C5	H15	107.623	H13	C5	H16	107.623
H14	C6	H17	107.501	H14	C6	H18	107.501
H15	C5	H16	107.597	H17	C6	H18	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	C	-0.475
3	C	0.131
4	C	0.155
5	C	-0.623
6	C	-0.628
7	H	0.153
8	H	0.158
9	H	0.153
10	H	0.158
11	H	0.161
12	H	0.164
13	H	0.158
14	H	0.160
15	H	0.161
16	H	0.161
17	H	0.163
18	H	0.163

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

	x	y	z	Total
	-0.011	-0.015	0.000	0.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.756	0.342	0.000
y	0.342	-41.213	0.000
z	0.000	0.000	-40.763

Traceless
	x	y	z
x	1.232	0.342	0.000
y	0.342	-0.953	0.000
z	0.000	0.000	-0.279

Polar
3z²-r²	-0.558
x²-y²	1.457
xy	0.342
xz	0.000
yz	0.000

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

	x	y	z
x	9.562	-0.674	0.000
y	-0.674	11.554	0.000
z	0.000	0.000	10.081

<r²> (average value of r²) Å²

<r²>	163.915
(<r²>)^1/2	12.803

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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