CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-234.518152
Energy at 298.15K	-234.531639
HF Energy	-234.518152
Nuclear repulsion energy	249.008847

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3023	55.29
2	A'	3141	2998	42.41
3	A'	3136	2993	25.92
4	A'	3118	2976	4.67
5	A'	3106	2965	3.82
6	A'	3096	2956	2.78
7	A'	3059	2920	22.68
8	A'	3058	2919	25.12
9	A'	1567	1496	14.12
10	A'	1563	1492	5.06
11	A'	1535	1465	0.90
12	A'	1464	1397	18.23
13	A'	1460	1394	1.49
14	A'	1398	1334	0.11
15	A'	1375	1313	5.45
16	A'	1304	1245	8.76
17	A'	1274	1216	4.25
18	A'	1223	1167	1.40
19	A'	1136	1084	0.18
20	A'	1063	1015	0.71
21	A'	999	954	2.32
22	A'	965	921	2.85
23	A'	878	838	2.24
24	A'	813	776	2.13
25	A'	668	638	2.01
26	A'	430	410	0.39
27	A'	324	309	0.14
28	A'	96	92	0.02
29	A"	3160	3017	9.63
30	A"	3131	2989	25.68
31	A"	3130	2988	20.74
32	A"	3094	2953	44.76
33	A"	1564	1493	6.24
34	A"	1563	1492	0.70
35	A"	1516	1447	8.54
36	A"	1306	1247	0.10
37	A"	1300	1241	0.00
38	A"	1248	1191	0.27
39	A"	1170	1117	1.66
40	A"	1157	1105	0.28
41	A"	1037	990	8.72
42	A"	912	870	0.00
43	A"	897	857	0.02
44	A"	819	782	0.37
45	A"	388	371	0.02
46	A"	274	261	0.44
47	A"	261	249	0.02
48	A"	237	226	0.15

Unscaled Zero Point Vibrational Energy (zpe) 37287.5 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35594.7 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 mPW1PW91/3-21G

A	B	C
0.25423	0.07766	0.07075

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.257	0.084	1.094
C2	0.257	0.084	-1.094
C3	-0.686	0.695	0.000
C4	0.885	-0.847	0.000
C5	-0.868	2.204	0.000
C6	0.257	-2.239	0.000
H7	0.973	0.833	1.448
H8	-0.217	-0.414	1.943
H9	0.973	0.833	-1.448
H10	-0.217	-0.414	-1.943
H11	-1.653	0.183	0.000
H12	1.976	-0.908	0.000
H13	0.108	2.702	0.000
H14	-0.836	-2.164	0.000
H15	-1.421	2.534	-0.888
H16	-1.421	2.534	0.888
H17	0.560	-2.805	-0.888
H18	0.560	-2.805	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1888	1.5683	1.5681	2.6381	2.5677	1.0945	1.0924	2.7450	3.1145	2.2040	2.2659	2.8415	2.7290	3.5700	2.9764	3.5169	2.9119
C2	2.1888		1.5683	1.5681	2.6381	2.5677	2.7450	3.1145	1.0945	1.0924	2.2040	2.2659	2.8415	2.7290	2.9764	3.5700	2.9119	3.5169
C3	1.5683	1.5683		2.2007	1.5208	3.0810	2.2058	2.2859	2.2058	2.2859	1.0944	3.1065	2.1590	2.8623	2.1705	2.1705	3.8191	3.8191
C4	1.5681	1.5681	2.2007		3.5192	1.5263	2.2199	2.2751	2.2199	2.2751	2.7390	1.0927	3.6334	2.1668	4.1873	4.1873	2.1738	2.1738
C5	2.6381	2.6381	1.5208	3.5192		4.5833	2.7137	3.3252	2.7137	3.3252	2.1685	4.2157	1.0961	4.3683	1.0962	1.0962	5.2839	5.2839
C6	2.5677	2.5677	3.0810	1.5263	4.5833		3.4705	2.7072	3.4705	2.7072	3.0845	2.1736	4.9431	1.0961	5.1361	5.1361	1.0961	1.0961
H7	1.0945	2.7450	2.2058	2.2199	2.7137	3.4705		1.7935	2.8953	3.8037	3.0683	2.4764	2.5170	3.7883	3.7515	2.9889	4.3430	3.7037
H8	1.0924	3.1145	2.2859	2.2751	3.3252	2.7072	1.7935		3.8037	3.8864	2.4892	2.9708	3.6869	2.6873	4.2608	3.3547	3.7863	2.7258
H9	2.7450	1.0945	2.2058	2.2199	2.7137	3.4705	2.8953	3.8037		1.7935	3.0683	2.4764	2.5170	3.7883	2.9889	3.7515	3.7037	4.3430
H10	3.1145	1.0924	2.2859	2.2751	3.3252	2.7072	3.8037	3.8864	1.7935		2.4892	2.9708	3.6869	2.6873	3.3547	4.2608	2.7258	3.7863
H11	2.2040	2.2040	1.0944	2.7390	2.1685	3.0845	3.0683	2.4892	3.0683	2.4892		3.7893	3.0740	2.4849	2.5236	2.5236	3.8229	3.8229
H12	2.2659	2.2659	3.1065	1.0927	4.2157	2.1736	2.4764	2.9708	2.4764	2.9708	3.7893		4.0643	3.0798	4.9160	4.9160	2.5280	2.5280
H13	2.8415	2.8415	2.1590	3.6334	1.0961	4.9431	2.5170	3.6869	2.5170	3.6869	3.0740	4.0643		4.9569	1.7760	1.7760	5.5963	5.5963
H14	2.7290	2.7290	2.8623	2.1668	4.3683	1.0961	3.7883	2.6873	3.7883	2.6873	2.4849	3.0798	4.9569		4.8164	4.8164	1.7749	1.7749
H15	3.5700	2.9764	2.1705	4.1873	1.0962	5.1361	3.7515	4.2608	2.9889	3.3547	2.5236	4.9160	1.7760	4.8164		1.7754	5.6941	5.9647
H16	2.9764	3.5700	2.1705	4.1873	1.0962	5.1361	2.9889	3.3547	3.7515	4.2608	2.5236	4.9160	1.7760	4.8164	1.7754		5.9647	5.6941
H17	3.5169	2.9119	3.8191	2.1738	5.2839	1.0961	4.3430	3.7863	3.7037	2.7258	3.8229	2.5280	5.5963	1.7749	5.6941	5.9647		1.7769
H18	2.9119	3.5169	3.8191	2.1738	5.2839	1.0961	3.7037	2.7258	4.3430	3.7863	3.8229	2.5280	5.5963	1.7749	5.9647	5.6941	1.7769

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	88.503	C1	C3	C5	117.289
C1	C3	H11	110.469	C1	C4	C2	88.522
C1	C4	C6	112.151	C1	C4	H12	115.614
C2	C3	C5	117.289	C2	C3	H11	110.469
C2	C4	C6	112.151	C2	C4	H12	115.614
C3	C1	C4	89.124	C3	C1	H7	110.605
C3	C1	H8	117.310	C3	C2	C4	89.124
C3	C2	H9	110.605	C3	C2	H10	117.310
C3	C5	H13	110.124	C3	C5	H15	111.026
C3	C5	H16	111.026	C4	C1	H7	111.737
C4	C1	H8	116.414	C4	C2	H9	111.737
C4	C2	H10	116.414	C4	C6	H14	110.361
C4	C6	H17	110.918	C4	C6	H18	110.918
C5	C3	H11	110.979	C6	C4	H12	111.101
H7	C1	H8	110.187	H9	C2	H10	110.187
H13	C5	H15	108.208	H13	C5	H16	108.208
H14	C6	H17	108.123	H14	C6	H18	108.123
H15	C5	H16	108.147	H17	C6	H18	108.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.378
3	C	-0.270
4	C	-0.297
5	C	-0.615
6	C	-0.597
7	H	0.216
8	H	0.206
9	H	0.216
10	H	0.206
11	H	0.220
12	H	0.209
13	H	0.206
14	H	0.209
15	H	0.212
16	H	0.212
17	H	0.211
18	H	0.211

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

	x	y	z	Total
	-0.036	0.024	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.239	0.407	0.000
y	0.407	-39.867	0.000
z	0.000	0.000	-39.887

Traceless
	x	y	z
x	0.638	0.407	0.000
y	0.407	-0.304	0.000
z	0.000	0.000	-0.334

Polar
3z²-r²	-0.667
x²-y²	0.628
xy	0.407
xz	0.000
yz	0.000

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

	x	y	z
x	8.001	-0.558	0.000
y	-0.558	9.480	0.000
z	0.000	0.000	8.308

<r²> (average value of r²) Å²

<r²>	190.928
(<r²>)^1/2	13.818

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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