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	hartrees
Energy at 0K	-231.664603
Energy at 298.15K	-231.657541
HF Energy	-230.550945
Nuclear repulsion energy	190.328831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3324	3324	0.00
2	A₁'	2060	2060	0.00
3	A₁'	1601	1601	0.00
4	A₁'	848	848	0.00
5	A₁"	821	821	0.00
6	A₂'	3410	3410	0.00
7	A₂'	1194	1194	0.00
8	A₂'	543	543	0.00
9	A₂"	1032	1032	135.58
10	A₂"	233	233	5.64
11	E'	3410	3410	11.78
11	E'	3410	3410	11.78
12	E'	3324	3324	19.02
12	E'	3324	3324	19.02
13	E'	1861	1861	7.35
13	E'	1861	1861	7.35
14	E'	1566	1566	14.39
14	E'	1566	1566	14.39
15	E'	1223	1223	11.55
15	E'	1223	1223	11.55
16	E'	857	857	16.21
16	E'	857	857	16.21
17	E'	241	241	0.13
17	E'	241	241	0.13
18	E"	1028	1028	0.00
18	E"	1028	1028	0.00
19	E"	850	850	0.00
19	E"	850	850	0.00
20	E"	381	381	0.00
20	E"	381	381	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.723	-0.417
C3	-0.723	-0.417
C4	0.000	2.149
C5	1.861	-1.075
C6	-1.861	-1.075
H7	-0.921	2.706
H8	0.921	2.706
H9	2.804	-0.555
H10	1.883	-2.151
H11	-1.883	-2.151
H12	-2.804	-0.555

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4453	1.4453	1.3150	2.6665	2.6665	2.0862	2.0862	3.1299	3.5297	3.5297	3.1299
C2	1.4453		1.4453	2.6665	1.3150	2.6665	3.5297	3.1299	2.0862	2.0862	3.1299	3.5297
C3	1.4453	1.4453		2.6665	2.6665	1.3150	3.1299	3.5297	3.5297	3.1299	2.0862	2.0862
C4	1.3150	2.6665	2.6665		3.7230	3.7230	1.0764	1.0764	3.8962	4.6946	4.6946	3.8962
C5	2.6665	1.3150	2.6665	3.7230		3.7230	4.6946	3.8962	1.0764	1.0764	3.8962	4.6946
C6	2.6665	2.6665	1.3150	3.7230	3.7230		3.8962	4.6946	4.6946	3.8962	1.0764	1.0764
H7	2.0862	3.5297	3.1299	1.0764	4.6946	3.8962		1.8423	4.9516	5.6086	4.9516	3.7664
H8	2.0862	3.1299	3.5297	1.0764	3.8962	4.6946	1.8423		3.7664	4.9516	5.6086	4.9516
H9	3.1299	2.0862	3.5297	3.8962	1.0764	4.6946	4.9516	3.7664		1.8423	4.9516	5.6086
H10	3.5297	2.0862	3.1299	4.6946	1.0764	3.8962	5.6086	4.9516	1.8423		3.7664	4.9516
H11	3.5297	3.1299	2.0862	4.6946	3.8962	1.0764	4.9516	5.6086	4.9516	3.7664		1.8423
H12	3.1299	3.5297	2.0862	3.8962	4.6946	1.0764	3.7664	4.9516	5.6086	4.9516	1.8423

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	121.155	C1	C4	H8	121.155
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.155
C2	C5	H10	121.155	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.155
C3	C6	H12	121.155	H7	C4	H8	117.689
H9	C5	H10	117.689	H11	C6	H12	117.689

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CBS-Q

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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)