CCCBDB calculation results Page

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

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

Geometric Data calculated at B3LYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-235.868655
Energy at 298.15K	-235.881996
HF Energy	-235.868655
Nuclear repulsion energy	248.467165

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2986	139.51
2	A'	3090	2979	20.30
3	A'	3086	2975	27.22
4	A'	3053	2944	16.63
5	A'	3040	2931	8.48
6	A'	3037	2928	14.57
7	A'	3022	2914	41.23
8	A'	3021	2912	31.54
9	A'	1506	1452	10.14
10	A'	1501	1447	0.90
11	A'	1497	1443	4.14
12	A'	1416	1366	7.73
13	A'	1413	1363	1.21
14	A'	1380	1330	0.82
15	A'	1362	1314	11.62
16	A'	1279	1233	2.87
17	A'	1250	1205	0.33
18	A'	1198	1155	0.26
19	A'	1125	1085	0.44
20	A'	1045	1008	1.01
21	A'	962	928	0.84
22	A'	941	907	0.58
23	A'	865	834	0.76
24	A'	796	767	0.96
25	A'	644	621	1.49
26	A'	431	416	0.07
27	A'	324	312	0.09
28	A'	88	85	0.01
29	A"	3092	2981	41.95
30	A"	3089	2978	19.74
31	A"	3087	2977	22.15
32	A"	3037	2928	90.45
33	A"	1502	1448	5.07
34	A"	1500	1446	0.08
35	A"	1478	1425	4.55
36	A"	1293	1247	0.62
37	A"	1274	1228	0.00
38	A"	1231	1187	0.06
39	A"	1143	1102	0.40
40	A"	1128	1087	0.00
41	A"	997	961	2.80
42	A"	904	871	0.00
43	A"	897	865	0.20
44	A"	811	782	0.10
45	A"	377	364	0.00
46	A"	259	250	0.06
47	A"	253	244	0.00
48	A"	235	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36526.9 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 35219.2 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 B3LYP/6-31+G**

A	B	C
0.26052	0.07612	0.06922

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.248	0.079	1.086
C2	0.248	0.079	-1.086
C3	-0.658	0.731	0.000
C4	0.840	-0.870	0.000
C5	-0.831	2.246	0.000
C6	0.248	-2.281	0.000
H7	0.993	0.788	1.465
H8	-0.248	-0.391	1.943
H9	0.993	0.788	-1.465
H10	-0.248	-0.391	-1.943
H11	-1.646	0.255	0.000
H12	1.934	-0.941	0.000
H13	0.143	2.751	0.000
H14	-0.849	-2.255	0.000
H15	-1.383	2.584	-0.886
H16	-1.383	2.584	0.886
H17	0.566	-2.842	-0.886
H18	0.566	-2.842	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1712	1.5567	1.5593	2.6531	2.5976	1.0964	1.0963	2.7505	3.1045	2.1898	2.2505	2.8857	2.7978	3.5806	2.9956	3.5390	2.9454
C2	2.1712		1.5567	1.5593	2.6531	2.5976	2.7505	3.1045	1.0964	1.0963	2.1898	2.2505	2.8857	2.7978	2.9956	3.5806	2.9454	3.5390
C3	1.5567	1.5567		2.1929	1.5252	3.1449	2.2085	2.2808	2.2085	2.2808	1.0968	3.0848	2.1728	2.9917	2.1783	2.1783	3.8796	3.8796
C4	1.5593	1.5593	2.1929		3.5366	1.5299	2.2178	2.2777	2.2178	2.2777	2.7291	1.0962	3.6877	2.1840	4.2026	4.2026	2.1793	2.1793
C5	2.6531	2.6531	1.5252	3.5366		4.6538	2.7577	3.3275	2.7577	3.3275	2.1517	4.2200	1.0969	4.5010	1.0969	1.0969	5.3508	5.3508
C6	2.5976	2.5976	3.1449	1.5299	4.6538		3.4810	2.7547	3.4810	2.7547	3.1646	2.1539	5.0326	1.0968	5.2069	5.2069	1.0966	1.0966
H7	1.0964	2.7505	2.2085	2.2178	2.7577	3.4810		1.7776	2.9306	3.8139	3.0656	2.4537	2.5933	3.8465	3.7951	3.0350	4.3460	3.7002
H8	1.0963	3.1045	2.2808	2.2777	3.3275	2.7547	1.7776		3.8139	3.8853	2.4790	2.9731	3.7150	2.7578	4.2596	3.3557	3.8304	2.7900
H9	2.7505	1.0964	2.2085	2.2178	2.7577	3.4810	2.9306	3.8139		1.7776	3.0656	2.4537	2.5933	3.8465	3.0350	3.7951	3.7002	4.3460
H10	3.1045	1.0963	2.2808	2.2777	3.3275	2.7547	3.8139	3.8853	1.7776		2.4790	2.9731	3.7150	2.7578	3.3557	4.2596	2.7900	3.8304
H11	2.1898	2.1898	1.0968	2.7291	2.1517	3.1646	3.0656	2.4790	3.0656	2.4790		3.7748	3.0708	2.6330	2.5061	2.5061	3.9078	3.9078
H12	2.2505	2.2505	3.0848	1.0962	4.2200	2.1539	2.4537	2.9731	2.4537	2.9731	3.7748		4.1037	3.0775	4.9211	4.9211	2.5042	2.5042
H13	2.8857	2.8857	2.1728	3.6877	1.0969	5.0326	2.5933	3.7150	2.5933	3.7150	3.0708	4.1037		5.1027	1.7720	1.7720	5.6786	5.6786
H14	2.7978	2.7978	2.9917	2.1840	4.5010	1.0968	3.8465	2.7578	3.8465	2.7578	2.6330	3.0775	5.1027		4.9483	4.9483	1.7702	1.7702
H15	3.5806	2.9956	2.1783	4.2026	1.0969	5.2069	3.7951	4.2596	3.0350	3.3557	2.5061	4.9211	1.7720	4.9483		1.7717	5.7659	6.0321
H16	2.9956	3.5806	2.1783	4.2026	1.0969	5.2069	3.0350	3.3557	3.7951	4.2596	2.5061	4.9211	1.7720	4.9483	1.7717		6.0321	5.7659
H17	3.5390	2.9454	3.8796	2.1793	5.3508	1.0966	4.3460	3.8304	3.7002	2.7900	3.9078	2.5042	5.6786	1.7702	5.7659	6.0321		1.7729
H18	2.9454	3.5390	3.8796	2.1793	5.3508	1.0966	3.7002	2.7900	4.3460	3.8304	3.9078	2.5042	5.6786	1.7702	6.0321	5.7659	1.7729

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	118.818
C1	C3	H11	110.016	C1	C4	C2	88.248
C1	C4	C6	114.460	C1	C4	H12	114.756
C2	C3	C5	118.818	C2	C3	H11	110.016
C2	C4	C6	114.460	C2	C4	H12	114.756
C3	C1	C4	89.459	C3	C1	H7	111.516
C3	C1	H8	117.508	C3	C2	C4	89.459
C3	C2	H9	111.516	C3	C2	H10	117.508
C3	C5	H13	110.860	C3	C5	H15	111.302
C3	C5	H16	111.302	C4	C1	H7	112.077
C4	C1	H8	117.044	C4	C2	H9	112.077
C4	C2	H10	117.044	C4	C6	H14	111.433
C4	C6	H17	111.063	C4	C6	H18	111.063
C5	C3	H11	109.208	C6	C4	H12	109.087
H7	C1	H8	108.320	H9	C2	H10	108.320
H13	C5	H15	107.745	H13	C5	H16	107.745
H14	C6	H17	107.620	H14	C6	H18	107.620
H15	C5	H16	107.719	H17	C6	H18	107.870

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.511
2	C	-0.511
3	C	0.332
4	C	0.245
5	C	-0.643
6	C	-0.555
7	H	0.134
8	H	0.135
9	H	0.134
10	H	0.135
11	H	0.126
12	H	0.124
13	H	0.139
14	H	0.142
15	H	0.143
16	H	0.143
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-0.013	-0.012	0.000	0.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.139	0.270	0.000
y	0.270	-41.405	0.000
z	0.000	0.000	-41.127

Traceless
	x	y	z
x	1.127	0.270	0.000
y	0.270	-0.772	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.711
x²-y²	1.266
xy	0.270
xz	0.000
yz	0.000

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

	x	y	z
x	9.468	-0.692	0.000
y	-0.692	11.575	0.000
z	0.000	0.000	10.089

<r²> (average value of r²) Å²

<r²>	194.370
(<r²>)^1/2	13.942

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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