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	hartrees
Energy at 0K	-231.824034
Energy at 298.15K	-231.828389
HF Energy	-231.824034
Nuclear repulsion energy	188.688672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3085	3053	0.00
2	A₁'	1853	1834	0.00
3	A₁'	1429	1414	0.00
4	A₁'	785	777	0.00
5	A₁"	727	720	0.00
6	A₂'	3173	3140	0.00
7	A₂'	1063	1052	0.00
8	A₂'	490	485	0.00
9	A₂"	853	844	104.45
10	A₂"	215	213	3.87
11	E'	3174	3141	6.12
11	E'	3174	3141	6.11
12	E'	3084	3053	7.98
12	E'	3084	3053	7.98
13	E'	1637	1620	3.13
13	E'	1637	1620	3.13
14	E'	1397	1383	6.53
14	E'	1397	1383	6.53
15	E'	1094	1083	2.35
15	E'	1094	1083	2.35
16	E'	787	779	3.76
16	E'	787	779	3.76
17	E'	218	215	0.00
17	E'	218	215	0.00
18	E"	848	839	0.00
18	E"	848	839	0.00
19	E"	743	735	0.00
19	E"	743	735	0.00
20	E"	332	328	0.00
20	E"	332	328	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.174
C5	1.883	-1.087
C6	-1.883	-1.087
H7	-0.934	2.741
H8	0.934	2.741
H9	2.841	-0.561
H10	1.907	-2.179
H11	-1.907	-2.179
H12	-2.841	-0.561

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4438	1.4438	1.3404	2.6894	2.6894	2.1236	2.1236	3.1647	3.5654	3.5654	3.1647
C2	1.4438		1.4438	2.6894	1.3404	2.6894	3.5654	3.1647	2.1236	2.1236	3.1647	3.5654
C3	1.4438	1.4438		2.6894	2.6894	1.3404	3.1647	3.5654	3.5654	3.1647	2.1236	2.1236
C4	1.3404	2.6894	2.6894		3.7654	3.7654	1.0926	1.0926	3.9435	4.7524	4.7524	3.9435
C5	2.6894	1.3404	2.6894	3.7654		3.7654	4.7524	3.9435	1.0926	1.0926	3.9435	4.7524
C6	2.6894	2.6894	1.3404	3.7654	3.7654		3.9435	4.7524	4.7524	3.9435	1.0926	1.0926
H7	2.1236	3.5654	3.1647	1.0926	4.7524	3.9435		1.8681	5.0152	5.6812	5.0152	3.8131
H8	2.1236	3.1647	3.5654	1.0926	3.9435	4.7524	1.8681		3.8131	5.0152	5.6812	5.0152
H9	3.1647	2.1236	3.5654	3.9435	1.0926	4.7524	5.0152	3.8131		1.8681	5.0152	5.6812
H10	3.5654	2.1236	3.1647	4.7524	1.0926	3.9435	5.6812	5.0152	1.8681		3.8131	5.0152
H11	3.5654	3.1647	2.1236	4.7524	3.9435	1.0926	5.0152	5.6812	5.0152	3.8131		1.8681
H12	3.1647	3.5654	2.1236	3.9435	4.7524	1.0926	3.8131	5.0152	5.6812	5.0152	1.8681

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	121.250	C1	C4	H8	121.250
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.250
C2	C5	H10	121.250	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.250
C3	C6	H12	121.250	H7	C4	H8	117.500
H9	C5	H10	117.500	H11	C6	H12	117.500

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.201
2	C	0.201
3	C	0.201
4	C	-0.461
5	C	-0.461
6	C	-0.461
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

<r²>	168.971
(<r²>)^1/2	12.999

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)