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	hartrees
Energy at 0K	-229.217733
Energy at 298.15K	-229.222071
HF Energy	-229.217733
Nuclear repulsion energy	188.037633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3432	3017	0.00
2	A₁'	2092	1839	0.00
3	A₁'	1606	1411	0.00
4	A₁'	848	745	0.00
5	A₁"	820	721	0.00
6	A₂'	3584	3150	0.00
7	A₂'	1175	1033	0.00
8	A₂'	536	471	0.00
9	A₂"	963	846	71.22
10	A₂"	218	192	2.08
11	E'	3584	3150	1.92
11	E'	3584	3150	1.92
12	E'	3430	3014	68.22
12	E'	3430	3014	68.23
13	E'	1848	1625	32.15
13	E'	1848	1625	32.15
14	E'	1570	1380	5.64
14	E'	1570	1380	5.64
15	E'	1221	1073	4.88
15	E'	1221	1073	4.88
16	E'	880	773	0.73
16	E'	880	773	0.73
17	E'	236	207	0.01
17	E'	236	207	0.01
18	E"	957	841	0.00
18	E"	957	841	0.00
19	E"	825	725	0.00
19	E"	825	725	0.00
20	E"	372	327	0.00
20	E"	372	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.845
C2	0.732	-0.422
C3	-0.732	-0.422
C4	0.000	2.178
C5	1.886	-1.089
C6	-1.886	-1.089
H7	-0.933	2.752
H8	0.933	2.752
H9	2.849	-0.568
H10	1.916	-2.184
H11	-1.916	-2.184
H12	-2.849	-0.568

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4633	1.4633	1.3334	2.7016	2.7016	2.1228	2.1228	3.1804	3.5840	3.5840	3.1804
C2	1.4633		1.4633	2.7016	1.3334	2.7016	3.5840	3.1804	2.1228	2.1228	3.1804	3.5840
C3	1.4633	1.4633		2.7016	2.7016	1.3334	3.1804	3.5840	3.5840	3.1804	2.1228	2.1228
C4	1.3334	2.7016	2.7016		3.7728	3.7728	1.0951	1.0951	3.9573	4.7644	4.7644	3.9573
C5	2.7016	1.3334	2.7016	3.7728		3.7728	4.7644	3.9573	1.0951	1.0951	3.9573	4.7644
C6	2.7016	2.7016	1.3334	3.7728	3.7728		3.9573	4.7644	4.7644	3.9573	1.0951	1.0951
H7	2.1228	3.5840	3.1804	1.0951	4.7644	3.9573		1.8660	5.0324	5.6989	5.0324	3.8329
H8	2.1228	3.1804	3.5840	1.0951	3.9573	4.7644	1.8660		3.8329	5.0324	5.6989	5.0324
H9	3.1804	2.1228	3.5840	3.9573	1.0951	4.7644	5.0324	3.8329		1.8660	5.0324	5.6989
H10	3.5840	2.1228	3.1804	4.7644	1.0951	3.9573	5.6989	5.0324	1.8660		3.8329	5.0324
H11	3.5840	3.1804	2.1228	4.7644	3.9573	1.0951	5.0324	5.6989	5.0324	3.8329		1.8660
H12	3.1804	3.5840	2.1228	3.9573	4.7644	1.0951	3.8329	5.0324	5.6989	5.0324	1.8660

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	121.571	C1	C4	H8	121.571
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.571
C2	C5	H10	121.571	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.571
C3	C6	H12	121.571	H7	C4	H8	116.858
H9	C5	H10	116.858	H11	C6	H12	116.858

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: mPW1PW91/STO-3G

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	-0.021
2	C	-0.021
3	C	-0.021
4	C	-0.164
5	C	-0.164
6	C	-0.164
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	168.631
(<r²>)^1/2	12.986

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)