CCCBDB calculation results Page

using model chemistry: B3LYP/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-235.909894
Energy at 298.15K	-235.923259
HF Energy	-235.909894
Nuclear repulsion energy	248.736914

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2984	133.52
2	A'	3075	2973	24.20
3	A'	3071	2970	32.63
4	A'	3044	2943	13.46
5	A'	3031	2930	7.60
6	A'	3027	2926	9.62
7	A'	3012	2912	33.98
8	A'	3011	2911	29.26
9	A'	1503	1454	10.25
10	A'	1499	1449	1.20
11	A'	1494	1445	3.31
12	A'	1413	1366	7.75
13	A'	1410	1363	1.54
14	A'	1381	1335	0.63
15	A'	1362	1317	9.40
16	A'	1276	1233	3.45
17	A'	1249	1208	0.31
18	A'	1196	1157	0.33
19	A'	1124	1087	0.33
20	A'	1043	1009	0.82
21	A'	963	931	0.93
22	A'	940	909	0.64
23	A'	865	837	0.85
24	A'	795	768	0.98
25	A'	646	625	1.36
26	A'	432	417	0.10
27	A'	323	312	0.08
28	A'	87	84	0.01
29	A"	3078	2976	28.69
30	A"	3075	2973	24.92
31	A"	3073	2971	30.53
32	A"	3028	2928	78.77
33	A"	1499	1449	4.82
34	A"	1498	1448	0.09
35	A"	1476	1427	5.31
36	A"	1291	1248	0.43
37	A"	1273	1231	0.01
38	A"	1227	1186	0.08
39	A"	1142	1104	0.59
40	A"	1127	1089	0.00
41	A"	999	966	3.39
42	A"	901	871	0.00
43	A"	895	866	0.11
44	A"	809	782	0.14
45	A"	378	366	0.00
46	A"	260	251	0.08
47	A"	252	244	0.00
48	A"	235	227	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36437.0 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 35227.3 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/6-311G**

A	B	C
0.26130	0.07627	0.06930

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.244	0.077	1.085
C2	0.244	0.077	-1.085
C3	-0.657	0.733	0.000
C4	0.837	-0.871	0.000
C5	-0.821	2.247	0.000
C6	0.244	-2.279	0.000
H7	0.990	0.781	1.467
H8	-0.253	-0.393	1.938
H9	0.990	0.781	-1.467
H10	-0.253	-0.393	-1.938
H11	-1.645	0.262	0.000
H12	1.928	-0.940	0.000
H13	0.153	2.746	0.000
H14	-0.850	-2.253	0.000
H15	-1.370	2.587	-0.884
H16	-1.370	2.587	0.884
H17	0.563	-2.839	-0.885
H18	0.563	-2.839	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1710	1.5557	1.5583	2.6500	2.5943	1.0940	1.0936	2.7506	3.1004	2.1865	2.2469	2.8821	2.7936	3.5758	2.9912	3.5340	2.9407
C2	2.1710		1.5557	1.5583	2.6500	2.5943	2.7506	3.1004	1.0940	1.0936	2.1865	2.2469	2.8821	2.7936	2.9912	3.5758	2.9407	3.5340
C3	1.5557	1.5557		2.1917	1.5230	3.1440	2.2058	2.2777	2.2058	2.2777	1.0943	3.0792	2.1695	2.9919	2.1745	2.1745	3.8770	3.8770
C4	1.5583	1.5583	2.1917		3.5315	1.5279	2.2145	2.2747	2.2145	2.2747	2.7281	1.0933	3.6804	2.1807	4.1966	4.1966	2.1756	2.1756
C5	2.6500	2.6500	1.5230	3.5315		4.6500	2.7535	3.3241	2.7535	3.3241	2.1487	4.2095	1.0949	4.4999	1.0948	1.0948	5.3451	5.3451
C6	2.5943	2.5943	3.1440	1.5279	4.6500		3.4746	2.7501	3.4746	2.7501	3.1666	2.1510	5.0255	1.0947	5.2028	5.2028	1.0945	1.0945
H7	1.0940	2.7506	2.2058	2.2145	2.7535	3.4746		1.7737	2.9336	3.8104	3.0597	2.4486	2.5904	3.8394	3.7893	3.0285	4.3383	3.6918
H8	1.0936	3.1004	2.2777	2.2747	3.3241	2.7501	1.7737		3.8104	3.8768	2.4744	2.9690	3.7110	2.7519	4.2538	3.3525	3.8238	2.7859
H9	2.7506	1.0940	2.2058	2.2145	2.7535	3.4746	2.9336	3.8104		1.7737	3.0597	2.4486	2.5904	3.8394	3.0285	3.7893	3.6918	4.3383
H10	3.1004	1.0936	2.2777	2.2747	3.3241	2.7501	3.8104	3.8768	1.7737		2.4744	2.9690	3.7110	2.7519	3.3525	4.2538	2.7859	3.8238
H11	2.1865	2.1865	1.0943	2.7281	2.1487	3.1666	3.0597	2.4744	3.0597	2.4744		3.7697	3.0658	2.6375	2.5023	2.5023	3.9083	3.9083
H12	2.2469	2.2469	3.0792	1.0933	4.2095	2.1510	2.4486	2.9690	2.4486	2.9690	3.7697		4.0910	3.0724	4.9097	4.9097	2.5006	2.5006
H13	2.8821	2.8821	2.1695	3.6804	1.0949	5.0255	2.5904	3.7110	2.5904	3.7110	3.0658	4.0910		5.0979	1.7688	1.7688	5.6693	5.6693
H14	2.7936	2.7936	2.9919	2.1807	4.4999	1.0947	3.8394	2.7519	3.8394	2.7519	2.6375	3.0724	5.0979		4.9473	4.9473	1.7671	1.7671
H15	3.5758	2.9912	2.1745	4.1966	1.0948	5.2028	3.7893	4.2538	3.0285	3.3525	2.5023	4.9097	1.7688	4.9473		1.7682	5.7604	6.0259
H16	2.9912	3.5758	2.1745	4.1966	1.0948	5.2028	3.0285	3.3525	3.7893	4.2538	2.5023	4.9097	1.7688	4.9473	1.7682		6.0259	5.7604
H17	3.5340	2.9407	3.8770	2.1756	5.3451	1.0945	4.3383	3.8238	3.6918	2.7859	3.9083	2.5006	5.6693	1.7671	5.7604	6.0259		1.7695
H18	2.9407	3.5340	3.8770	2.1756	5.3451	1.0945	3.6918	2.7859	4.3383	3.8238	3.9083	2.5006	5.6693	1.7671	6.0259	5.7604	1.7695

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	88.489	C1	C3	C5	118.796
C1	C3	H11	109.973	C1	C4	C2	88.309
C1	C4	C6	114.410	C1	C4	H12	114.725
C2	C3	C5	118.796	C2	C3	H11	109.973
C2	C4	C6	114.410	C2	C4	H12	114.725
C3	C1	C4	89.467	C3	C1	H7	111.511
C3	C1	H8	117.506	C3	C2	C4	89.467
C3	C2	H9	111.511	C3	C2	H10	117.506
C3	C5	H13	110.873	C3	C5	H15	111.281
C3	C5	H16	111.281	C4	C1	H7	112.031
C4	C1	H8	117.055	C4	C2	H9	112.031
C4	C2	H10	117.055	C4	C6	H14	111.436
C4	C6	H17	111.040	C4	C6	H18	111.040
C5	C3	H11	109.268	C6	C4	H12	109.171
H7	C1	H8	108.346	H9	C2	H10	108.346
H13	C5	H15	107.762	H13	C5	H16	107.762
H14	C6	H17	107.642	H14	C6	H18	107.642
H15	C5	H16	107.717	H17	C6	H18	107.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	-0.151
3	C	-0.211
4	C	-0.213
5	C	-0.251
6	C	-0.259
7	H	0.101
8	H	0.104
9	H	0.101
10	H	0.104
11	H	0.111
12	H	0.106
13	H	0.094
14	H	0.095
15	H	0.104
16	H	0.104
17	H	0.105
18	H	0.105

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	-39.949	0.308	0.000
y	0.308	-41.156	0.000
z	0.000	0.000	-40.865

Traceless
	x	y	z
x	1.061	0.308	0.000
y	0.308	-0.749	0.000
z	0.000	0.000	-0.312

Polar
3z²-r²	-0.624
x²-y²	1.207
xy	0.308
xz	0.000
yz	0.000

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

	x	y	z
x	9.209	-0.655	0.000
y	-0.655	11.214	0.000
z	0.000	0.000	9.675

<r²> (average value of r²) Å²

<r²>	193.893
(<r²>)^1/2	13.925

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

using model chemistry: B3LYP/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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