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	hartrees
Energy at 0K	-231.489889
Energy at 298.15K	-231.493481
HF Energy	-230.625695
Nuclear repulsion energy	189.347744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3179	3037	0.00
2	A₁'	1911	1826	0.00
3	A₁'	1507	1439	0.00
4	A₁'	792	757	0.00
5	A₁"	734	701	0.00
6	A₂'	3270	3124	0.00
7	A₂'	1113	1063	0.00
8	A₂'	502	479	0.00
9	A₂"	741	708	132.53
10	A₂"	125	120	2.71
11	E'	3270	3124	8.92
11	E'	3270	3124	8.92
12	E'	3179	3037	11.88
12	E'	3179	3037	11.88
13	E'	1707	1631	5.27
13	E'	1707	1631	5.27
14	E'	1471	1405	10.58
14	E'	1471	1405	10.58
15	E'	1145	1094	5.50
15	E'	1145	1094	5.50
16	E'	800	764	11.26
16	E'	800	764	11.26
17	E'	222	212	0.00
17	E'	222	212	0.00
18	E"	781	746	0.00
18	E"	781	746	0.00
19	E"	650	621	0.00
19	E"	650	621	0.00
20	E"	136	130	0.00
20	E"	136	130	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.836
C2	0.724	-0.418
C3	-0.724	-0.418
C4	0.000	2.167
C5	1.877	-1.083
C6	-1.877	-1.083
H7	-0.927	2.726
H8	0.927	2.726
H9	2.824	-0.560
H10	1.897	-2.166
H11	-1.897	-2.166
H12	-2.824	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4478	1.4478	1.3311	2.6844	2.6844	2.1051	2.1051	3.1501	3.5509	3.5509	3.1501
C2	1.4478		1.4478	2.6844	1.3311	2.6844	3.5509	3.1501	2.1051	2.1051	3.1501	3.5509
C3	1.4478	1.4478		2.6844	2.6844	1.3311	3.1501	3.5509	3.5509	3.1501	2.1051	2.1051
C4	1.3311	2.6844	2.6844		3.7533	3.7533	1.0827	1.0827	3.9256	4.7299	4.7299	3.9256
C5	2.6844	1.3311	2.6844	3.7533		3.7533	4.7299	3.9256	1.0827	1.0827	3.9256	4.7299
C6	2.6844	2.6844	1.3311	3.7533	3.7533		3.9256	4.7299	4.7299	3.9256	1.0827	1.0827
H7	2.1051	3.5509	3.1501	1.0827	4.7299	3.9256		1.8549	4.9867	5.6483	4.9867	3.7934
H8	2.1051	3.1501	3.5509	1.0827	3.9256	4.7299	1.8549		3.7934	4.9867	5.6483	4.9867
H9	3.1501	2.1051	3.5509	3.9256	1.0827	4.7299	4.9867	3.7934		1.8549	4.9867	5.6483
H10	3.5509	2.1051	3.1501	4.7299	1.0827	3.9256	5.6483	4.9867	1.8549		3.7934	4.9867
H11	3.5509	3.1501	2.1051	4.7299	3.9256	1.0827	4.9867	5.6483	4.9867	3.7934		1.8549
H12	3.1501	3.5509	2.1051	3.9256	4.7299	1.0827	3.7934	4.9867	5.6483	4.9867	1.8549

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	121.060	C1	C4	H8	121.060
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.060
C2	C5	H10	121.060	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.060
C3	C6	H12	121.060	H7	C4	H8	117.879
H9	C5	H10	117.879	H11	C6	H12	117.879

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)