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	hartrees
Energy at 0K	-231.786844
Energy at 298.15K	-231.791506
HF Energy	-231.786844
Nuclear repulsion energy	188.974345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3193	3054	0.00
2	A₁'	1957	1872	0.00
3	A₁'	1517	1451	0.00
4	A₁'	808	773	0.00
5	A₁"	765	731	0.00
6	A₂'	3285	3143	0.00
7	A₂'	1137	1087	0.00
8	A₂'	533	510	0.00
9	A₂"	953	912	172.08
10	A₂"	218	208	7.01
11	E'	3286	3144	12.35
11	E'	3286	3144	12.36
12	E'	3192	3053	10.57
12	E'	3192	3053	10.57
13	E'	1733	1658	3.28
13	E'	1733	1658	3.28
14	E'	1485	1421	10.90
14	E'	1485	1421	10.90
15	E'	1163	1113	7.88
15	E'	1163	1113	7.88
16	E'	810	775	5.62
16	E'	810	775	5.62
17	E'	230	220	0.05
17	E'	230	220	0.05
18	E"	951	909	0.00
18	E"	951	909	0.00
19	E"	787	753	0.00
19	E"	787	753	0.00
20	E"	360	344	0.00
20	E"	360	344	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.838
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.171
C5	1.880	-1.085
C6	-1.880	-1.085
H7	-0.926	2.737
H8	0.926	2.737
H9	2.833	-0.567
H10	1.907	-2.170
H11	-1.907	-2.170
H12	-2.833	-0.567

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4507	1.4507	1.3330	2.6889	2.6889	2.1127	2.1127	3.1618	3.5613	3.5613	3.1618
C2	1.4507		1.4507	2.6889	1.3330	2.6889	3.5613	3.1618	2.1127	2.1127	3.1618	3.5613
C3	1.4507	1.4507		2.6889	2.6889	1.3330	3.1618	3.5613	3.5613	3.1618	2.1127	2.1127
C4	1.3330	2.6889	2.6889		3.7594	3.7594	1.0850	1.0850	3.9393	4.7410	4.7410	3.9393
C5	2.6889	1.3330	2.6889	3.7594		3.7594	4.7410	3.9393	1.0850	1.0850	3.9393	4.7410
C6	2.6889	2.6889	1.3330	3.7594	3.7594		3.9393	4.7410	4.7410	3.9393	1.0850	1.0850
H7	2.1127	3.5613	3.1618	1.0850	4.7410	3.9393		1.8511	5.0039	5.6657	5.0039	3.8146
H8	2.1127	3.1618	3.5613	1.0850	3.9393	4.7410	1.8511		3.8146	5.0039	5.6657	5.0039
H9	3.1618	2.1127	3.5613	3.9393	1.0850	4.7410	5.0039	3.8146		1.8511	5.0039	5.6657
H10	3.5613	2.1127	3.1618	4.7410	1.0850	3.9393	5.6657	5.0039	1.8511		3.8146	5.0039
H11	3.5613	3.1618	2.1127	4.7410	3.9393	1.0850	5.0039	5.6657	5.0039	3.8146		1.8511
H12	3.1618	3.5613	2.1127	3.9393	4.7410	1.0850	3.8146	5.0039	5.6657	5.0039	1.8511

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	121.458	C1	C4	H8	121.458
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.458
C2	C5	H10	121.458	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.458
C3	C6	H12	121.458	H7	C4	H8	117.084
H9	C5	H10	117.084	H11	C6	H12	117.084

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/6-31G

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	0.067
2	C	0.067
3	C	0.067
4	C	-0.403
5	C	-0.403
6	C	-0.403
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

<r²>	168.565
(<r²>)^1/2	12.983

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)