CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.764859
Energy at 298.15K	-235.778219
HF Energy	-235.764859
Nuclear repulsion energy	249.326013

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2988	119.02
2	A'	3118	2983	12.33
3	A'	3113	2979	27.38
4	A'	3075	2941	18.46
5	A'	3062	2929	9.19
6	A'	3058	2926	13.42
7	A'	3043	2911	34.70
8	A'	3042	2911	26.42
9	A'	1527	1461	9.75
10	A'	1522	1456	1.63
11	A'	1517	1451	2.03
12	A'	1434	1372	6.76
13	A'	1431	1369	1.27
14	A'	1395	1335	0.59
15	A'	1378	1318	11.17
16	A'	1293	1237	1.80
17	A'	1265	1210	0.35
18	A'	1211	1158	0.27
19	A'	1147	1097	0.33
20	A'	1062	1016	0.50
21	A'	971	929	1.21
22	A'	952	911	1.04
23	A'	876	838	1.28
24	A'	813	777	1.05
25	A'	647	619	1.81
26	A'	428	409	0.15
27	A'	324	310	0.13
28	A'	92	88	0.01
29	A"	3121	2986	36.32
30	A"	3118	2983	27.73
31	A"	3114	2979	8.39
32	A"	3059	2927	72.22
33	A"	1524	1458	3.79
34	A"	1522	1456	0.34
35	A"	1495	1430	3.08
36	A"	1308	1251	0.83
37	A"	1284	1228	0.01
38	A"	1244	1190	0.12
39	A"	1155	1105	0.78
40	A"	1144	1094	0.03
41	A"	1007	963	3.85
42	A"	923	883	0.00
43	A"	916	876	0.00
44	A"	815	780	0.35
45	A"	375	359	0.01
46	A"	259	248	0.15
47	A"	256	245	0.00
48	A"	238	228	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36896.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35298.8 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 B3PW91/6-31G*

A	B	C
0.26035	0.07688	0.07007

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.255	0.085	1.080
C2	0.255	0.085	-1.080
C3	-0.659	0.716	0.000
C4	0.849	-0.859	0.000
C5	-0.859	2.222	0.000
C6	0.255	-2.262	0.000
H7	0.997	0.803	1.450
H8	-0.230	-0.386	1.943
H9	0.997	0.803	-1.450
H10	-0.230	-0.386	-1.943
H11	-1.637	0.218	0.000
H12	1.943	-0.928	0.000
H13	0.107	2.744	0.000
H14	-0.842	-2.233	0.000
H15	-1.416	2.551	-0.886
H16	-1.416	2.551	0.886
H17	0.572	-2.825	-0.887
H18	0.572	-2.825	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1604	1.5501	1.5524	2.6412	2.5835	1.0968	1.0966	2.7331	3.0983	2.1835	2.2452	2.8745	2.7826	3.5698	2.9858	3.5265	2.9334
C2	2.1604		1.5501	1.5524	2.6412	2.5835	2.7331	3.0983	1.0968	1.0966	2.1835	2.2452	2.8745	2.7826	2.9858	3.5698	2.9334	3.5265
C3	1.5501	1.5501		2.1810	1.5188	3.1158	2.2032	2.2751	2.2032	2.2751	1.0976	3.0785	2.1678	2.9551	2.1735	2.1735	3.8528	3.8528
C4	1.5524	1.5524	2.1810		3.5227	1.5231	2.2113	2.2725	2.2113	2.2725	2.7096	1.0968	3.6793	2.1782	4.1887	4.1887	2.1742	2.1742
C5	2.6412	2.6412	1.5188	3.5227		4.6204	2.7495	3.3126	2.7495	3.3126	2.1497	4.2158	1.0975	4.4552	1.0972	1.0972	5.3204	5.3204
C6	2.5835	2.5835	3.1158	1.5231	4.6204		3.4713	2.7444	3.4713	2.7444	3.1202	2.1515	5.0087	1.0974	5.1718	5.1718	1.0970	1.0970
H7	1.0968	2.7331	2.2032	2.2113	2.7495	3.4713		1.7785	2.9008	3.7997	3.0635	2.4487	2.5815	3.8345	3.7863	3.0325	4.3368	3.6964
H8	1.0966	3.0983	2.2751	2.2725	3.3126	2.7444	1.7785		3.7997	3.8867	2.4743	2.9655	3.6999	2.7499	4.2472	3.3395	3.8212	2.7765
H9	2.7331	1.0968	2.2032	2.2113	2.7495	3.4713	2.9008	3.7997		1.7785	3.0635	2.4487	2.5815	3.8345	3.0325	3.7863	3.6964	4.3368
H10	3.0983	1.0966	2.2751	2.2725	3.3126	2.7444	3.7997	3.8867	1.7785		2.4743	2.9655	3.6999	2.7499	3.3395	4.2472	2.7765	3.8212
H11	2.1835	2.1835	1.0976	2.7096	2.1497	3.1202	3.0635	2.4743	3.0635	2.4743		3.7597	3.0696	2.5774	2.5053	2.5053	3.8640	3.8640
H12	2.2452	2.2452	3.0785	1.0968	4.2158	2.1515	2.4487	2.9655	2.4487	2.9655	3.7597		4.1060	3.0756	4.9167	4.9167	2.5033	2.5033
H13	2.8745	2.8745	2.1678	3.6793	1.0975	5.0087	2.5815	3.6999	2.5815	3.6999	3.0696	4.1060		5.0670	1.7720	1.7720	5.6588	5.6588
H14	2.7826	2.7826	2.9551	2.1782	4.4552	1.0974	3.8345	2.7499	3.8345	2.7499	2.5774	3.0756	5.0670		4.8995	4.8995	1.7705	1.7705
H15	3.5698	2.9858	2.1735	4.1887	1.0972	5.1718	3.7863	4.2472	3.0325	3.3395	2.5053	4.9167	1.7720	4.8995		1.7719	5.7321	6.0000
H16	2.9858	3.5698	2.1735	4.1887	1.0972	5.1718	3.0325	3.3395	3.7863	4.2472	2.5053	4.9167	1.7720	4.8995	1.7719		6.0000	5.7321
H17	3.5265	2.9334	3.8528	2.1742	5.3204	1.0970	4.3368	3.8212	3.6964	2.7765	3.8640	2.5033	5.6588	1.7705	5.7321	6.0000		1.7734
H18	2.9334	3.5265	3.8528	2.1742	5.3204	1.0970	3.6964	2.7765	4.3368	3.8212	3.8640	2.5033	5.6588	1.7705	6.0000	5.7321	1.7734

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	88.354	C1	C3	C5	118.778
C1	C3	H11	109.940	C1	C4	C2	88.186
C1	C4	C6	114.285	C1	C4	H12	114.796
C2	C3	C5	118.778	C2	C3	H11	109.940
C2	C4	C6	114.285	C2	C4	H12	114.796
C3	C1	C4	89.336	C3	C1	H7	111.544
C3	C1	H8	117.523	C3	C2	C4	89.336
C3	C2	H9	111.544	C3	C2	H10	117.523
C3	C5	H13	110.881	C3	C5	H15	111.357
C3	C5	H16	111.357	C4	C1	H7	112.020
C4	C1	H8	117.118	C4	C2	H9	112.020
C4	C2	H10	117.118	C4	C6	H14	111.410
C4	C6	H17	111.120	C4	C6	H18	111.120
C5	C3	H11	109.444	C6	C4	H12	109.339
H7	C1	H8	108.357	H9	C2	H10	108.357
H13	C5	H15	107.689	H13	C5	H16	107.689
H14	C6	H17	107.575	H14	C6	H18	107.575
H15	C5	H16	107.693	H17	C6	H18	107.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.322
2	C	-0.322
3	C	-0.115
4	C	-0.132
5	C	-0.515
6	C	-0.512
7	H	0.157
8	H	0.156
9	H	0.157
10	H	0.156
11	H	0.155
12	H	0.151
13	H	0.159
14	H	0.163
15	H	0.166
16	H	0.166
17	H	0.166
18	H	0.166

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

	x	y	z	Total
	-0.020	-0.001	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.914	0.358	0.000
y	0.358	-39.909	0.000
z	0.000	0.000	-39.660

Traceless
	x	y	z
x	0.871	0.358	0.000
y	0.358	-0.622	0.000
z	0.000	0.000	-0.249

Polar
3z²-r²	-0.498
x²-y²	0.996
xy	0.358
xz	0.000
yz	0.000

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

	x	y	z
x	8.499	-0.560	0.000
y	-0.560	10.092	0.000
z	0.000	0.000	8.818

<r²> (average value of r²) Å²

<r²>	191.954
(<r²>)^1/2	13.855

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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