CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-235.809553
Energy at 298.15K	-235.822956
HF Energy	-235.809553
Nuclear repulsion energy	249.949923

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2990	107.18
2	A'	3137	2985	12.75
3	A'	3133	2981	24.99
4	A'	3093	2943	20.93
5	A'	3081	2932	12.22
6	A'	3076	2927	6.80
7	A'	3057	2909	30.22
8	A'	3056	2908	28.36
9	A'	1518	1445	8.89
10	A'	1512	1438	1.75
11	A'	1508	1435	2.56
12	A'	1428	1358	7.56
13	A'	1426	1357	1.79
14	A'	1393	1325	0.56
15	A'	1377	1310	10.17
16	A'	1294	1231	1.84
17	A'	1266	1205	0.51
18	A'	1211	1152	0.29
19	A'	1153	1097	0.33
20	A'	1064	1013	0.42
21	A'	970	923	1.28
22	A'	956	910	1.03
23	A'	878	835	1.36
24	A'	818	778	1.10
25	A'	650	619	1.94
26	A'	428	407	0.15
27	A'	327	311	0.13
28	A'	97	92	0.01
29	A"	3141	2989	33.01
30	A"	3139	2987	25.29
31	A"	3134	2982	8.76
32	A"	3075	2926	68.22
33	A"	1514	1440	3.73
34	A"	1511	1438	0.20
35	A"	1485	1413	3.35
36	A"	1307	1244	0.73
37	A"	1284	1221	0.00
38	A"	1246	1185	0.12
39	A"	1156	1100	0.74
40	A"	1143	1088	0.05
41	A"	1006	957	4.02
42	A"	927	882	0.00
43	A"	918	874	0.00
44	A"	814	774	0.38
45	A"	376	357	0.01
46	A"	260	248	0.16
47	A"	255	243	0.00
48	A"	237	225	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36987.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 35193.8 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 mPW1PW91/6-31G**

A	B	C
0.26025	0.07736	0.07062

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.090	1.077
C2	0.263	0.090	-1.077
C3	-0.661	0.705	0.000
C4	0.859	-0.852	0.000
C5	-0.887	2.203	0.000
C6	0.263	-2.250	0.000
H7	0.999	0.818	1.433
H8	-0.208	-0.378	1.947
H9	0.999	0.818	-1.433
H10	-0.208	-0.378	-1.947
H11	-1.627	0.188	0.000
H12	1.951	-0.921	0.000
H13	0.067	2.740	0.000
H14	-0.831	-2.218	0.000
H15	-1.448	2.523	-0.884
H16	-1.448	2.523	0.884
H17	0.577	-2.813	-0.884
H18	0.577	-2.813	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1543	1.5470	1.5492	2.6364	2.5758	1.0945	1.0941	2.7150	3.0958	2.1780	2.2425	2.8681	2.7720	3.5628	2.9811	3.5173	2.9259
C2	2.1543		1.5470	1.5492	2.6364	2.5758	2.7150	3.0958	1.0945	1.0941	2.1780	2.2425	2.8681	2.7720	2.9811	3.5628	2.9259	3.5173
C3	1.5470	1.5470		2.1752	1.5153	3.0963	2.1955	2.2731	2.1955	2.2731	1.0954	3.0765	2.1619	2.9281	2.1690	2.1690	3.8329	3.8329
C4	1.5492	1.5492	2.1752		3.5182	1.5202	2.2046	2.2697	2.2046	2.2697	2.6944	1.0944	3.6781	2.1733	4.1818	4.1818	2.1701	2.1701
C5	2.6364	2.6364	1.5153	3.5182		4.5996	2.7435	3.3034	2.7435	3.3034	2.1465	4.2205	1.0949	4.4219	1.0944	1.0944	5.2998	5.2998
C6	2.5758	2.5758	3.0963	1.5202	4.5996		3.4653	2.7417	3.4653	2.7417	3.0855	2.1482	4.9945	1.0948	5.1469	5.1469	1.0942	1.0942
H7	1.0945	2.7150	2.1955	2.2046	2.7435	3.4653		1.7752	2.8656	3.7825	3.0567	2.4462	2.5722	3.8237	3.7760	3.0322	4.3282	3.6965
H8	1.0941	3.0958	2.2731	2.2697	3.3034	2.7417	1.7752		3.7825	3.8932	2.4745	2.9573	3.6865	2.7503	4.2381	3.3289	3.8159	2.7703
H9	2.7150	1.0945	2.1955	2.2046	2.7435	3.4653	2.8656	3.7825		1.7752	3.0567	2.4462	2.5722	3.8237	3.0322	3.7760	3.6965	4.3282
H10	3.0958	1.0941	2.2731	2.2697	3.3034	2.7417	3.7825	3.8932	1.7752		2.4745	2.9573	3.6865	2.7503	3.3289	4.2381	2.7703	3.8159
H11	2.1780	2.1780	1.0954	2.6944	2.1465	3.0855	3.0567	2.4745	3.0567	2.4745		3.7459	3.0632	2.5349	2.5023	2.5023	3.8274	3.8274
H12	2.2425	2.2425	3.0765	1.0944	4.2205	2.1482	2.4462	2.9573	2.4462	2.9573	3.7459		4.1175	3.0696	4.9186	4.9186	2.5000	2.5000
H13	2.8681	2.8681	2.1619	3.6781	1.0949	4.9945	2.5722	3.6865	2.5722	3.6865	3.0632	4.1175		5.0395	1.7676	1.7676	5.6466	5.6466
H14	2.7720	2.7720	2.9281	2.1733	4.4219	1.0948	3.8237	2.7503	3.8237	2.7503	2.5349	3.0696	5.0395		4.8619	4.8619	1.7659	1.7659
H15	3.5628	2.9811	2.1690	4.1818	1.0944	5.1469	3.7760	4.2381	3.0322	3.3289	2.5023	4.9186	1.7676	4.8619		1.7671	5.7072	5.9747
H16	2.9811	3.5628	2.1690	4.1818	1.0944	5.1469	3.0322	3.3289	3.7760	4.2381	2.5023	4.9186	1.7676	4.8619	1.7671		5.9747	5.7072
H17	3.5173	2.9259	3.8329	2.1701	5.2998	1.0942	4.3282	3.8159	3.6965	2.7703	3.8274	2.5000	5.6466	1.7659	5.7072	5.9747		1.7688
H18	2.9259	3.5173	3.8329	2.1701	5.2998	1.0942	3.6965	2.7703	4.3282	3.8159	3.8274	2.5000	5.6466	1.7659	5.9747	5.7072	1.7688

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	88.255	C1	C3	C5	118.839
C1	C3	H11	109.840	C1	C4	C2	88.097
C1	C4	C6	114.105	C1	C4	H12	114.963
C2	C3	C5	118.839	C2	C3	H11	109.840
C2	C4	C6	114.105	C2	C4	H12	114.963
C3	C1	C4	89.261	C3	C1	H7	111.278
C3	C1	H8	117.761	C3	C2	C4	89.261
C3	C2	H9	111.278	C3	C2	H10	117.761
C3	C5	H13	110.814	C3	C5	H15	111.413
C3	C5	H16	111.413	C4	C1	H7	111.845
C4	C1	H8	117.296	C4	C2	H9	111.845
C4	C2	H10	117.296	C4	C6	H14	111.385
C4	C6	H17	111.167	C4	C6	H18	111.167
C5	C3	H11	109.559	C6	C4	H12	109.418
H7	C1	H8	108.409	H9	C2	H10	108.409
H13	C5	H15	107.677	H13	C5	H16	107.677
H14	C6	H17	107.546	H14	C6	H18	107.546
H15	C5	H16	107.667	H17	C6	H18	107.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	-0.232
3	C	-0.115
4	C	-0.132
5	C	-0.392
6	C	-0.387
7	H	0.122
8	H	0.119
9	H	0.122
10	H	0.119
11	H	0.124
12	H	0.117
13	H	0.123
14	H	0.125
15	H	0.130
16	H	0.130
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	-0.023	0.003	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.933	0.335	0.000
y	0.335	-39.765	0.000
z	0.000	0.000	-39.615

Traceless
	x	y	z
x	0.757	0.335	0.000
y	0.335	-0.491	0.000
z	0.000	0.000	-0.266

Polar
3z²-r²	-0.532
x²-y²	0.832
xy	0.335
xz	0.000
yz	0.000

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

	x	y	z
x	8.562	-0.579	0.000
y	-0.579	10.156	0.000
z	0.000	0.000	8.865

<r²> (average value of r²) Å²

<r²>	190.895
(<r²>)^1/2	13.816

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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