CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**

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

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-235.785047
Energy at 298.15K	-235.798406
HF Energy	-235.785047
Nuclear repulsion energy	249.331631

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2992	122.29
2	A'	3111	2987	15.19
3	A'	3107	2983	25.33
4	A'	3068	2946	20.73
5	A'	3056	2934	11.89
6	A'	3051	2929	9.05
7	A'	3034	2913	37.10
8	A'	3032	2911	35.25
9	A'	1502	1442	11.15
10	A'	1496	1436	2.01
11	A'	1492	1432	3.57
12	A'	1412	1355	11.16
13	A'	1409	1353	1.83
14	A'	1378	1323	0.76
15	A'	1362	1307	10.08
16	A'	1278	1227	3.80
17	A'	1252	1202	0.48
18	A'	1198	1151	0.20
19	A'	1140	1095	0.33
20	A'	1054	1012	0.55
21	A'	962	923	1.05
22	A'	945	908	0.86
23	A'	869	835	1.11
24	A'	808	776	1.29
25	A'	644	618	1.81
26	A'	427	410	0.09
27	A'	325	312	0.12
28	A'	93	89	0.01
29	A"	3114	2989	37.42
30	A"	3111	2987	28.08
31	A"	3108	2984	9.95
32	A"	3050	2929	85.77
33	A"	1497	1438	5.41
34	A"	1495	1435	0.41
35	A"	1470	1412	5.62
36	A"	1291	1240	0.38
37	A"	1271	1221	0.00
38	A"	1231	1182	0.06
39	A"	1143	1097	0.54
40	A"	1130	1085	0.02
41	A"	997	957	3.74
42	A"	916	879	0.00
43	A"	907	871	0.05
44	A"	809	776	0.21
45	A"	375	360	0.00
46	A"	259	249	0.10
47	A"	253	243	0.00
48	A"	235	226	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36642.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 35180.6 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 B3PW91/6-31+G**

A	B	C
0.26027	0.07685	0.07008

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.257	0.086	1.080
C2	0.257	0.086	-1.080
C3	-0.660	0.715	0.000
C4	0.851	-0.859	0.000
C5	-0.865	2.220	0.000
C6	0.257	-2.262	0.000
H7	0.998	0.807	1.446
H8	-0.225	-0.384	1.945
H9	0.998	0.807	-1.446
H10	-0.225	-0.384	-1.945
H11	-1.636	0.214	0.000
H12	1.945	-0.928	0.000
H13	0.098	2.746	0.000
H14	-0.839	-2.233	0.000
H15	-1.423	2.547	-0.885
H16	-1.423	2.547	0.885
H17	0.573	-2.825	-0.886
H18	0.573	-2.825	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		2.1596	1.5503	1.5527	2.6418	2.5841	1.0965	1.0962	2.7293	3.0987	2.1832	2.2454	2.8751	2.7834	3.5698	2.9866	3.5267	2.9345
C2	2.1596		1.5503	1.5527	2.6418	2.5841	2.7293	3.0987	1.0965	1.0962	2.1832	2.2454	2.8751	2.7834	2.9866	3.5698	2.9345	3.5267
C3	1.5503	1.5503		2.1819	1.5183	3.1153	2.2019	2.2761	2.2019	2.2761	1.0973	3.0798	2.1670	2.9543	2.1729	2.1729	3.8524	3.8524
C4	1.5527	1.5527	2.1819		3.5246	1.5231	2.2109	2.2726	2.2109	2.2726	2.7081	1.0964	3.6826	2.1781	4.1901	4.1901	2.1741	2.1741
C5	2.6418	2.6418	1.5183	3.5246		4.6200	2.7494	3.3125	2.7494	3.3125	2.1489	4.2194	1.0970	4.4533	1.0965	1.0965	5.3202	5.3202
C6	2.5841	2.5841	3.1153	1.5231	4.6200		3.4722	2.7460	3.4722	2.7460	3.1166	2.1512	5.0101	1.0968	5.1705	5.1705	1.0963	1.0963
H7	1.0965	2.7293	2.2019	2.2109	2.7494	3.4722		1.7782	2.8924	3.7964	3.0627	2.4489	2.5810	3.8352	3.7851	3.0341	4.3369	3.6992
H8	1.0962	3.0987	2.2761	2.2726	3.3125	2.7460	1.7782		3.7964	3.8896	2.4760	2.9641	3.6989	2.7531	4.2471	3.3393	3.8221	2.7779
H9	2.7293	1.0965	2.2019	2.2109	2.7494	3.4722	2.8924	3.7964		1.7782	3.0627	2.4489	2.5810	3.8352	3.0341	3.7851	3.6992	4.3369
H10	3.0987	1.0962	2.2761	2.2726	3.3125	2.7460	3.7964	3.8896	1.7782		2.4760	2.9641	3.6989	2.7531	3.3393	4.2471	2.7779	3.8221
H11	2.1832	2.1832	1.0973	2.7081	2.1489	3.1166	3.0627	2.4760	3.0627	2.4760		3.7584	3.0684	2.5737	2.5046	2.5046	3.8602	3.8602
H12	2.2454	2.2454	3.0798	1.0964	4.2194	2.1512	2.4489	2.9641	2.4489	2.9641	3.7584		4.1119	3.0750	4.9197	4.9197	2.5031	2.5031
H13	2.8751	2.8751	2.1670	3.6826	1.0970	5.0101	2.5810	3.6989	2.5810	3.6989	3.0684	4.1119		5.0665	1.7709	1.7709	5.6608	5.6608
H14	2.7834	2.7834	2.9543	2.1781	4.4533	1.0968	3.8352	2.7531	3.8352	2.7531	2.5737	3.0750	5.0665		4.8968	4.8968	1.7692	1.7692
H15	3.5698	2.9866	2.1729	4.1901	1.0965	5.1705	3.7851	4.2471	3.0341	3.3393	2.5046	4.9197	1.7709	4.8968		1.7705	5.7312	5.9987
H16	2.9866	3.5698	2.1729	4.1901	1.0965	5.1705	3.0341	3.3393	3.7851	4.2471	2.5046	4.9197	1.7709	4.8968	1.7705		5.9987	5.7312
H17	3.5267	2.9345	3.8524	2.1741	5.3202	1.0963	4.3369	3.8221	3.6992	2.7779	3.8602	2.5031	5.6608	1.7692	5.7312	5.9987		1.7718
H18	2.9345	3.5267	3.8524	2.1741	5.3202	1.0963	3.6992	2.7779	4.3369	3.8221	3.8602	2.5031	5.6608	1.7692	5.9987	5.7312	1.7718

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	88.295	C1	C3	C5	118.835
C1	C3	H11	109.913	C1	C4	C2	88.121
C1	C4	C6	114.309	C1	C4	H12	114.805
C2	C3	C5	118.835	C2	C3	H11	109.913
C2	C4	C6	114.309	C2	C4	H12	114.805
C3	C1	C4	89.359	C3	C1	H7	111.431
C3	C1	H8	117.612	C3	C2	C4	89.359
C3	C2	H9	111.431	C3	C2	H10	117.612
C3	C5	H13	110.882	C3	C5	H15	111.385
C3	C5	H16	111.385	C4	C1	H7	111.983
C4	C1	H8	117.121	C4	C2	H9	111.983
C4	C2	H10	117.121	C4	C6	H14	111.443
C4	C6	H17	111.153	C4	C6	H18	111.153
C5	C3	H11	109.430	C6	C4	H12	109.331
H7	C1	H8	108.381	H9	C2	H10	108.381
H13	C5	H15	107.670	H13	C5	H16	107.670
H14	C6	H17	107.547	H14	C6	H18	107.547
H15	C5	H16	107.671	H17	C6	H18	107.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.560
2	C	-0.560
3	C	0.319
4	C	0.279
5	C	-0.694
6	C	-0.623
7	H	0.151
8	H	0.150
9	H	0.151
10	H	0.150
11	H	0.148
12	H	0.144
13	H	0.153
14	H	0.157
15	H	0.158
16	H	0.158
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	-0.015	-0.007	0.000	0.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.604	0.314	0.000
y	0.314	-40.754	0.000
z	0.000	0.000	-40.528

Traceless
	x	y	z
x	1.037	0.314	0.000
y	0.314	-0.688	0.000
z	0.000	0.000	-0.349

Polar
3z²-r²	-0.698
x²-y²	1.150
xy	0.314
xz	0.000
yz	0.000

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

	x	y	z
x	9.381	-0.694	0.000
y	-0.694	11.368	0.000
z	0.000	0.000	9.928

<r²> (average value of r²) Å²

<r²>	192.469
(<r²>)^1/2	13.873

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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