CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVTZ

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 B3PW91/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.844344
Energy at 298.15K	-235.857712
HF Energy	-235.844344
Nuclear repulsion energy	250.036290

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2981	110.59
2	A'	3091	2973	17.69
3	A'	3088	2970	29.01
4	A'	3056	2939	15.61
5	A'	3044	2927	7.98
6	A'	3040	2923	7.12
7	A'	3022	2906	29.33
8	A'	3021	2905	31.97
9	A'	1495	1438	9.55
10	A'	1489	1432	2.36
11	A'	1485	1428	2.41
12	A'	1406	1352	7.70
13	A'	1403	1349	2.74
14	A'	1379	1326	0.46
15	A'	1360	1308	9.02
16	A'	1275	1226	3.47
17	A'	1251	1203	0.40
18	A'	1198	1152	0.28
19	A'	1139	1095	0.33
20	A'	1051	1011	0.69
21	A'	960	923	1.05
22	A'	945	908	0.69
23	A'	868	835	0.95
24	A'	805	775	1.10
25	A'	645	620	1.60
26	A'	423	406	0.11
27	A'	322	309	0.10
28	A'	90	86	0.01
29	A"	3094	2975	30.29
30	A"	3091	2973	15.53
31	A"	3090	2971	24.51
32	A"	3040	2924	76.03
33	A"	1491	1433	4.44
34	A"	1488	1431	0.64
35	A"	1464	1408	5.01
36	A"	1288	1238	0.29
37	A"	1272	1223	0.00
38	A"	1226	1179	0.09
39	A"	1142	1099	0.58
40	A"	1129	1086	0.00
41	A"	995	957	3.56
42	A"	912	877	0.00
43	A"	904	869	0.02
44	A"	805	774	0.18
45	A"	373	359	0.00
46	A"	258	248	0.09
47	A"	251	241	0.00
48	A"	234	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36497.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35096.2 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 B3PW91/cc-pVTZ

A	B	C
0.26186	0.07727	0.07043

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	0.085	1.078
C2	0.255	0.085	-1.078
C3	-0.658	0.716	0.000
C4	0.847	-0.858	0.000
C5	-0.859	2.215	0.000
C6	0.255	-2.256	0.000
H7	0.994	0.801	1.444
H8	-0.227	-0.384	1.938
H9	0.994	0.801	-1.444
H10	-0.227	-0.384	-1.938
H11	-1.630	0.217	0.000
H12	1.937	-0.925	0.000
H13	0.102	2.738	0.000
H14	-0.837	-2.228	0.000
H15	-1.415	2.543	-0.882
H16	-1.415	2.543	0.882
H17	0.570	-2.818	-0.883
H18	0.570	-2.818	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1552	1.5468	1.5494	2.6344	2.5772	1.0925	1.0919	2.7234	3.0897	2.1761	2.2378	2.8673	2.7754	3.5600	2.9784	3.5171	2.9265
C2	2.1552		1.5468	1.5494	2.6344	2.5772	2.7234	3.0897	1.0925	1.0919	2.1761	2.2378	2.8673	2.7754	2.9784	3.5600	2.9265	3.5171
C3	1.5468	1.5468		2.1772	1.5129	3.1088	2.1957	2.2692	2.1957	2.2692	1.0931	3.0695	2.1599	2.9486	2.1661	2.1661	3.8437	3.8437
C4	1.5494	1.5494	2.1772		3.5148	1.5177	2.2048	2.2658	2.2048	2.2658	2.7007	1.0919	3.6723	2.1705	4.1789	4.1789	2.1671	2.1671
C5	2.6344	2.6344	1.5129	3.5148		4.6079	2.7418	3.3026	2.7418	3.3026	2.1417	4.2042	1.0935	4.4426	1.0932	1.0932	5.3060	5.3060
C6	2.5772	2.5772	3.1088	1.5177	4.6079		3.4611	2.7378	3.4611	2.7378	3.1105	2.1441	4.9961	1.0933	5.1577	5.1577	1.0929	1.0929
H7	1.0925	2.7234	2.1957	2.2048	2.7418	3.4611		1.7718	2.8878	3.7858	3.0523	2.4400	2.5750	3.8229	3.7747	3.0255	4.3236	3.6871
H8	1.0919	3.0897	2.2692	2.2658	3.3026	2.7378	1.7718		3.7858	3.8761	2.4672	2.9547	3.6885	2.7440	4.2344	3.3304	3.8106	2.7706
H9	2.7234	1.0925	2.1957	2.2048	2.7418	3.4611	2.8878	3.7858		1.7718	3.0523	2.4400	2.5750	3.8229	3.0255	3.7747	3.6871	4.3236
H10	3.0897	1.0919	2.2692	2.2658	3.3026	2.7378	3.7858	3.8761	1.7718		2.4672	2.9547	3.6885	2.7440	3.3304	4.2344	2.7706	3.8106
H11	2.1761	2.1761	1.0931	2.7007	2.1417	3.1105	3.0523	2.4672	3.0523	2.4672		3.7456	3.0583	2.5702	2.4970	2.4970	3.8519	3.8519
H12	2.2378	2.2378	3.0695	1.0919	4.2042	2.1441	2.4400	2.9547	2.4400	2.9547	3.7456		4.0967	3.0645	4.9031	4.9031	2.4957	2.4957
H13	2.8673	2.8673	2.1599	3.6723	1.0935	4.9961	2.5750	3.6885	2.5750	3.6885	3.0583	4.0967		5.0532	1.7652	1.7652	5.6449	5.6449
H14	2.7754	2.7754	2.9486	2.1705	4.4426	1.0933	3.8229	2.7440	3.8229	2.7440	2.5702	3.0645	5.0532		4.8858	4.8858	1.7636	1.7636
H15	3.5600	2.9784	2.1661	4.1789	1.0932	5.1577	3.7747	4.2344	3.0255	3.3304	2.4970	4.9031	1.7652	4.8858		1.7642	5.7170	5.9833
H16	2.9784	3.5600	2.1661	4.1789	1.0932	5.1577	3.0255	3.3304	3.7747	4.2344	2.4970	4.9031	1.7652	4.8858	1.7642		5.9833	5.7170
H17	3.5171	2.9265	3.8437	2.1671	5.3060	1.0929	4.3236	3.8106	3.6871	2.7706	3.8519	2.4957	5.6449	1.7636	5.7170	5.9833		1.7659
H18	2.9265	3.5171	3.8437	2.1671	5.3060	1.0929	3.6871	2.7706	4.3236	3.8106	3.8519	2.4957	5.6449	1.7636	5.9833	5.7170	1.7659

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	88.320	C1	C3	C5	118.854
C1	C3	H11	109.847	C1	C4	C2	88.135
C1	C4	C6	114.335	C1	C4	H12	114.721
C2	C3	C5	118.854	C2	C3	H11	109.847
C2	C4	C6	114.335	C2	C4	H12	114.721
C3	C1	C4	89.367	C3	C1	H7	111.437
C3	C1	H8	117.590	C3	C2	C4	89.367
C3	C2	H9	111.437	C3	C2	H10	117.590
C3	C5	H13	110.910	C3	C5	H15	111.420
C3	C5	H16	111.420	C4	C1	H7	111.983
C4	C1	H8	117.096	C4	C2	H9	111.983
C4	C2	H10	117.096	C4	C6	H14	111.424
C4	C6	H17	111.178	C4	C6	H18	111.178
C5	C3	H11	109.480	C6	C4	H12	109.413
H7	C1	H8	108.410	H9	C2	H10	108.410
H13	C5	H15	107.657	H13	C5	H16	107.657
H14	C6	H17	107.548	H14	C6	H18	107.548
H15	C5	H16	107.593	H17	C6	H18	107.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.153
3	C	-0.061
4	C	-0.055
5	C	-0.279
6	C	-0.287
7	H	0.075
8	H	0.075
9	H	0.075
10	H	0.075
11	H	0.083
12	H	0.079
13	H	0.082
14	H	0.087
15	H	0.089
16	H	0.089
17	H	0.090
18	H	0.090

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

	x	y	z	Total
	-0.014	-0.011	0.000	0.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.424	0.333	0.000
y	0.333	-40.626	0.000
z	0.000	0.000	-40.332

Traceless
	x	y	z
x	1.055	0.333	0.000
y	0.333	-0.748	0.000
z	0.000	0.000	-0.308

Polar
3z²-r²	-0.615
x²-y²	1.202
xy	0.333
xz	0.000
yz	0.000

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

	x	y	z
x	9.546	-0.716	0.000
y	-0.716	11.658	0.000
z	0.000	0.000	10.006

<r²> (average value of r²) Å²

<r²>	191.460
(<r²>)^1/2	13.837

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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