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	hartrees
Energy at 0K	-231.405651
Energy at 298.15K	-231.410106
HF Energy	-230.570286
Nuclear repulsion energy	187.201656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3171	3043	0.00
2	A₁'	1918	1840	0.00
3	A₁'	1481	1421	0.00
4	A₁'	790	758	0.00
5	A₁"	740	710	0.00
6	A₂'	3270	3137	0.00
7	A₂'	1100	1055	0.00
8	A₂'	496	476	0.00
9	A₂"	898	861	99.61
10	A₂"	204	196	6.09
11	E'	3270	3137	7.77
11	E'	3270	3137	7.77
12	E'	3171	3042	9.82
12	E'	3171	3042	9.82
13	E'	1708	1639	7.17
13	E'	1708	1639	7.17
14	E'	1447	1389	9.08
14	E'	1447	1389	9.08
15	E'	1131	1085	5.13
15	E'	1131	1085	5.13
16	E'	796	763	9.43
16	E'	796	763	9.43
17	E'	219	210	0.00
17	E'	219	210	0.00
18	E"	891	855	0.00
18	E"	891	855	0.00
19	E"	760	729	0.00
19	E"	760	729	0.00
20	E"	335	322	0.00
20	E"	335	322	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.846
C2	0.733	-0.423
C3	-0.733	-0.423
C4	0.000	2.192
C5	1.898	-1.096
C6	-1.898	-1.096
H7	-0.940	2.755
H8	0.940	2.755
H9	2.856	-0.563
H10	1.916	-2.191
H11	-1.916	-2.191
H12	-2.856	-0.563

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4655	1.4655	1.3455	2.7154	2.7154	2.1275	2.1275	3.1845	3.5911	3.5911	3.1845
C2	1.4655		1.4655	2.7154	1.3455	2.7154	3.5911	3.1845	2.1275	2.1275	3.1845	3.5911
C3	1.4655	1.4655		2.7154	2.7154	1.3455	3.1845	3.5911	3.5911	3.1845	2.1275	2.1275
C4	1.3455	2.7154	2.7154		3.7960	3.7960	1.0957	1.0957	3.9679	4.7833	4.7833	3.9679
C5	2.7154	1.3455	2.7154	3.7960		3.7960	4.7833	3.9679	1.0957	1.0957	3.9679	4.7833
C6	2.7154	2.7154	1.3455	3.7960	3.7960		3.9679	4.7833	4.7833	3.9679	1.0957	1.0957
H7	2.1275	3.5911	3.1845	1.0957	4.7833	3.9679		1.8799	5.0414	5.7113	5.0414	3.8313
H8	2.1275	3.1845	3.5911	1.0957	3.9679	4.7833	1.8799		3.8313	5.0414	5.7113	5.0414
H9	3.1845	2.1275	3.5911	3.9679	1.0957	4.7833	5.0414	3.8313		1.8799	5.0414	5.7113
H10	3.5911	2.1275	3.1845	4.7833	1.0957	3.9679	5.7113	5.0414	1.8799		3.8313	5.0414
H11	3.5911	3.1845	2.1275	4.7833	3.9679	1.0957	5.0414	5.7113	5.0414	3.8313		1.8799
H12	3.1845	3.5911	2.1275	3.9679	4.7833	1.0957	3.8313	5.0414	5.7113	5.0414	1.8799

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	120.925	C1	C4	H8	120.925
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.925
C2	C5	H10	120.925	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.925
C3	C6	H12	120.925	H7	C4	H8	118.150
H9	C5	H10	118.149	H11	C6	H12	118.149

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)