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	hartrees
Energy at 0K	-231.923817
Energy at 298.15K	-231.928388
HF Energy	-231.923817
Nuclear repulsion energy	190.292510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3036	0.00
2	A₁'	1907	1832	0.00
3	A₁'	1471	1414	0.00
4	A₁'	809	777	0.00
5	A₁"	751	722	0.00
6	A₂'	3248	3122	0.00
7	A₂'	1105	1062	0.00
8	A₂'	511	491	0.00
9	A₂"	914	879	129.08
10	A₂"	217	209	7.50
11	E'	3248	3122	5.19
11	E'	3248	3122	5.19
12	E'	3158	3036	8.60
12	E'	3158	3036	8.61
13	E'	1701	1635	1.92
13	E'	1701	1635	1.92
14	E'	1439	1383	12.28
14	E'	1439	1383	12.27
15	E'	1132	1087	3.90
15	E'	1132	1087	3.90
16	E'	812	780	6.60
16	E'	812	780	6.60
17	E'	225	216	0.00
17	E'	225	216	0.00
18	E"	910	874	0.00
18	E"	910	874	0.00
19	E"	774	744	0.00
19	E"	774	744	0.00
20	E"	341	328	0.00
20	E"	341	328	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.828
C2	0.717	-0.414
C3	-0.717	-0.414
C4	0.000	2.155
C5	1.867	-1.078
C6	-1.867	-1.078
H7	-0.927	2.715
H8	0.927	2.715
H9	2.815	-0.555
H10	1.888	-2.160
H11	-1.888	-2.160
H12	-2.815	-0.555

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4346	1.4346	1.3272	2.6679	2.6679	2.1020	2.1020	3.1360	3.5347	3.5347	3.1360
C2	1.4346		1.4346	2.6679	1.3272	2.6679	3.5347	3.1360	2.1020	2.1020	3.1360	3.5347
C3	1.4346	1.4346		2.6679	2.6679	1.3272	3.1360	3.5347	3.5347	3.1360	2.1020	2.1020
C4	1.3272	2.6679	2.6679		3.7334	3.7334	1.0827	1.0827	3.9072	4.7104	4.7104	3.9072
C5	2.6679	1.3272	2.6679	3.7334		3.7334	4.7104	3.9072	1.0827	1.0827	3.9072	4.7104
C6	2.6679	2.6679	1.3272	3.7334	3.7334		3.9072	4.7104	4.7104	3.9072	1.0827	1.0827
H7	2.1020	3.5347	3.1360	1.0827	4.7104	3.9072		1.8540	4.9687	5.6291	4.9687	3.7752
H8	2.1020	3.1360	3.5347	1.0827	3.9072	4.7104	1.8540		3.7752	4.9687	5.6291	4.9687
H9	3.1360	2.1020	3.5347	3.9072	1.0827	4.7104	4.9687	3.7752		1.8540	4.9687	5.6291
H10	3.5347	2.1020	3.1360	4.7104	1.0827	3.9072	5.6291	4.9687	1.8540		3.7752	4.9687
H11	3.5347	3.1360	2.1020	4.7104	3.9072	1.0827	4.9687	5.6291	4.9687	3.7752		1.8540
H12	3.1360	3.5347	2.1020	3.9072	4.7104	1.0827	3.7752	4.9687	5.6291	4.9687	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C5	150.000
C1	C3	C2	60.000	C1	C3	C6	150.000
C1	C4	H7	121.106	C1	C4	H8	121.106
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.106
C2	C5	H10	121.106	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.106
C3	C6	H12	121.106	H7	C4	H8	117.788
H9	C5	H10	117.788	H11	C6	H12	117.788

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.039
2	C	0.039
3	C	0.039
4	C	-0.280
5	C	-0.280
6	C	-0.280
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121

<r²>	166.732
(<r²>)^1/2	12.912

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)