CCCBDB calculation results Page

using model chemistry: B1B95/cc-pVDZ

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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-235.711395
Energy at 298.15K	-235.724818
HF Energy	-235.711395
Nuclear repulsion energy	250.392991

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3016	96.39
2	A'	3134	3013	9.71
3	A'	3128	3006	32.86
4	A'	3087	2968	21.93
5	A'	3073	2954	15.50
6	A'	3066	2947	5.96
7	A'	3051	2933	51.23
8	A'	3051	2933	6.79
9	A'	1477	1420	7.86
10	A'	1468	1411	0.40
11	A'	1465	1408	5.49
12	A'	1401	1346	6.58
13	A'	1399	1345	2.19
14	A'	1369	1316	0.46
15	A'	1356	1304	9.86
16	A'	1275	1225	1.08
17	A'	1248	1199	0.74
18	A'	1198	1151	0.31
19	A'	1159	1114	0.37
20	A'	1059	1018	0.74
21	A'	961	924	0.59
22	A'	952	915	1.12
23	A'	871	837	1.37
24	A'	823	791	1.02
25	A'	646	621	1.99
26	A'	416	399	0.12
27	A'	330	318	0.07
28	A'	122	117	0.02
29	A"	3139	3018	29.29
30	A"	3138	3016	22.37
31	A"	3126	3005	10.81
32	A"	3064	2945	69.55
33	A"	1469	1412	3.77
34	A"	1467	1410	0.61
35	A"	1438	1382	3.85
36	A"	1289	1239	0.97
37	A"	1263	1214	0.00
38	A"	1225	1178	0.14
39	A"	1140	1095	0.33
40	A"	1124	1081	0.12
41	A"	992	953	3.14
42	A"	924	889	0.00
43	A"	914	879	0.01
44	A"	800	769	0.25
45	A"	368	353	0.01
46	A"	263	253	0.06
47	A"	253	243	0.04
48	A"	233	224	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36674.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35251.7 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 B1B95/cc-pVDZ

A	B	C
0.25843	0.07795	0.07143

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.257	0.086	1.076
C2	0.257	0.086	-1.076
C3	-0.658	0.707	0.000
C4	0.850	-0.852	0.000
C5	-0.865	2.205	0.000
C6	0.257	-2.248	0.000
H7	0.997	0.812	1.443
H8	-0.227	-0.389	1.940
H9	0.997	0.812	-1.443
H10	-0.227	-0.389	-1.940
H11	-1.635	0.202	0.000
H12	1.946	-0.918	0.000
H13	0.100	2.733	0.000
H14	-0.842	-2.214	0.000
H15	-1.426	2.530	-0.888
H16	-1.426	2.530	0.888
H17	0.575	-2.811	-0.889
H18	0.575	-2.811	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1516	1.5429	1.5453	2.6283	2.5701	1.0989	1.0989	2.7236	3.0914	2.1798	2.2401	2.8615	2.7673	3.5584	2.9732	3.5150	2.9203
C2	2.1516		1.5429	1.5453	2.6283	2.5701	2.7236	3.0914	1.0989	1.0989	2.1798	2.2401	2.8615	2.7673	2.9732	3.5584	2.9203	3.5150
C3	1.5429	1.5429		2.1685	1.5129	3.0932	2.1983	2.2696	2.1983	2.2696	1.0995	3.0697	2.1636	2.9266	2.1684	2.1684	3.8320	3.8320
C4	1.5453	1.5453	2.1685		3.5052	1.5167	2.2069	2.2666	2.2069	2.2666	2.6988	1.0984	3.6624	2.1723	4.1716	4.1716	2.1689	2.1689
C5	2.6283	2.6283	1.5129	3.5052		4.5926	2.7371	3.3020	2.7371	3.3020	2.1464	4.2023	1.0999	4.4196	1.0995	1.0995	5.2940	5.2940
C6	2.5701	2.5701	3.0932	1.5167	4.5926		3.4625	2.7303	3.4625	2.7303	3.0955	2.1495	4.9836	1.1001	5.1428	5.1428	1.0993	1.0993
H7	1.0989	2.7236	2.1983	2.2069	2.7371	3.4625		1.7847	2.8864	3.7928	3.0626	2.4446	2.5651	3.8234	3.7759	3.0216	4.3288	3.6885
H8	1.0989	3.0914	2.2696	2.2666	3.3020	2.7303	1.7847		3.7928	3.8805	2.4691	2.9608	3.6905	2.7338	4.2377	3.3263	3.8097	2.7591
H9	2.7236	1.0989	2.1983	2.2069	2.7371	3.4625	2.8864	3.7928		1.7847	3.0626	2.4446	2.5651	3.8234	3.0216	3.7759	3.6885	4.3288
H10	3.0914	1.0989	2.2696	2.2666	3.3020	2.7303	3.7928	3.8805	1.7847		2.4691	2.9608	3.6905	2.7338	3.3263	4.2377	2.7591	3.8097
H11	2.1798	2.1798	1.0995	2.6988	2.1464	3.0955	3.0626	2.4691	3.0626	2.4691		3.7521	3.0688	2.5426	2.5003	2.5003	3.8406	3.8406
H12	2.2401	2.2401	3.0697	1.0984	4.2023	2.1495	2.4446	2.9608	2.4446	2.9608	3.7521		4.0915	3.0748	4.9040	4.9040	2.5005	2.5005
H13	2.8615	2.8615	2.1636	3.6624	1.0999	4.9836	2.5651	3.6905	2.5651	3.6905	3.0688	4.0915		5.0362	1.7774	1.7774	5.6349	5.6349
H14	2.7673	2.7673	2.9266	2.1723	4.4196	1.1001	3.8234	2.7338	3.8234	2.7338	2.5426	3.0748	5.0362		4.8614	4.8614	1.7764	1.7764
H15	3.5584	2.9732	2.1684	4.1716	1.0995	5.1428	3.7759	4.2377	3.0216	3.3263	2.5003	4.9040	1.7774	4.8614		1.7765	5.7031	5.9737
H16	2.9732	3.5584	2.1684	4.1716	1.0995	5.1428	3.0216	3.3263	3.7759	4.2377	2.5003	4.9040	1.7774	4.8614	1.7765		5.9737	5.7031
H17	3.5150	2.9203	3.8320	2.1689	5.2940	1.0993	4.3288	3.8097	3.6885	2.7591	3.8406	2.5005	5.6349	1.7764	5.7031	5.9737		1.7785
H18	2.9203	3.5150	3.8320	2.1689	5.2940	1.0993	3.6885	2.7591	4.3288	3.8097	3.8406	2.5005	5.6349	1.7764	5.9737	5.7031	1.7785

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	88.413	C1	C3	C5	118.653
C1	C3	H11	110.027	C1	C4	C2	88.242
C1	C4	C6	114.142	C1	C4	H12	114.795
C2	C3	C5	118.653	C2	C3	H11	110.027
C2	C4	C6	114.142	C2	C4	H12	114.795
C3	C1	C4	89.207	C3	C1	H7	111.527
C3	C1	H8	117.447	C3	C2	C4	89.207
C3	C2	H9	111.527	C3	C2	H10	117.447
C3	C5	H13	110.815	C3	C5	H15	111.220
C3	C5	H16	111.220	C4	C1	H7	112.049
C4	C1	H8	117.003	C4	C2	H9	112.049
C4	C2	H10	117.003	C4	C6	H14	111.228
C4	C6	H17	111.005	C4	C6	H18	111.005
C5	C3	H11	109.478	C6	C4	H12	109.522
H7	C1	H8	108.597	H9	C2	H10	108.597
H13	C5	H15	107.826	H13	C5	H16	107.826
H14	C6	H17	107.736	H14	C6	H18	107.736
H15	C5	H16	107.778	H17	C6	H18	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	0.079
3	C	-0.196
4	C	-0.191
5	C	0.022
6	C	0.011
7	H	0.011
8	H	0.010
9	H	0.011
10	H	0.010
11	H	0.003
12	H	-0.012
13	H	0.021
14	H	0.020
15	H	0.030
16	H	0.030
17	H	0.031
18	H	0.031

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

	x	y	z	Total
	-0.032	0.002	0.000	0.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.406	0.277	0.000
y	0.277	-40.239	0.000
z	0.000	0.000	-40.172

Traceless
	x	y	z
x	0.799	0.277	0.000
y	0.277	-0.450	0.000
z	0.000	0.000	-0.349

Polar
3z²-r²	-0.698
x²-y²	0.833
xy	0.277
xz	0.000
yz	0.000

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

	x	y	z
x	9.016	-0.648	0.000
y	-0.648	10.792	0.000
z	0.000	0.000	9.316

<r²> (average value of r²) Å²

<r²>	190.102
(<r²>)^1/2	13.788

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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