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	hartrees
Energy at 0K	-229.731251
Energy at 298.15K	-229.735884
HF Energy	-229.259084
Nuclear repulsion energy	189.067746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3228	3004	0.00
2	A₁'	1959	1823	0.00
3	A₁'	1579	1470	0.00
4	A₁'	782	728	0.00
5	A₁"	800	744	0.00
6	A₂'	3305	3075	0.00
7	A₂'	1178	1096	0.00
8	A₂'	542	505	0.00
9	A₂"	993	924	150.98
10	A₂"	208	194	9.28
11	E'	3306	3076	10.00
11	E'	3306	3076	10.00
12	E'	3226	3001	8.86
12	E'	3226	3001	8.86
13	E'	1777	1654	5.70
13	E'	1777	1654	5.70
14	E'	1548	1440	9.46
14	E'	1548	1440	9.46
15	E'	1206	1122	12.34
15	E'	1206	1122	12.34
16	E'	795	739	10.64
16	E'	795	739	10.64
17	E'	238	222	0.11
17	E'	238	222	0.11
18	E"	986	918	0.00
18	E"	986	918	0.00
19	E"	809	752	0.00
19	E"	809	752	0.00
20	E"	319	297	0.00
20	E"	319	297	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.846
C2	0.732	-0.423
C3	-0.732	-0.423
C4	0.000	2.167
C5	1.877	-1.084
C6	-1.877	-1.084
H7	-0.922	2.733
H8	0.922	2.733
H9	2.828	-0.568
H10	1.906	-2.165
H11	-1.906	-2.165
H12	-2.828	-0.568

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4649	1.4649	1.3214	2.6916	2.6916	2.1006	2.1006	3.1618	3.5634	3.5634	3.1618
C2	1.4649		1.4649	2.6916	1.3214	2.6916	3.5634	3.1618	2.1006	2.1006	3.1618	3.5634
C3	1.4649	1.4649		2.6916	2.6916	1.3214	3.1618	3.5634	3.5634	3.1618	2.1006	2.1006
C4	1.3214	2.6916	2.6916		3.7536	3.7536	1.0818	1.0818	3.9345	4.7329	4.7329	3.9345
C5	2.6916	1.3214	2.6916	3.7536		3.7536	4.7329	3.9345	1.0818	1.0818	3.9345	4.7329
C6	2.6916	2.6916	1.3214	3.7536	3.7536		3.9345	4.7329	4.7329	3.9345	1.0818	1.0818
H7	2.1006	3.5634	3.1618	1.0818	4.7329	3.9345		1.8437	4.9961	5.6560	4.9961	3.8122
H8	2.1006	3.1618	3.5634	1.0818	3.9345	4.7329	1.8437		3.8122	4.9961	5.6560	4.9961
H9	3.1618	2.1006	3.5634	3.9345	1.0818	4.7329	4.9961	3.8122		1.8437	4.9961	5.6560
H10	3.5634	2.1006	3.1618	4.7329	1.0818	3.9345	5.6560	4.9961	1.8437		3.8123	4.9961
H11	3.5634	3.1618	2.1006	4.7329	3.9345	1.0818	4.9961	5.6560	4.9961	3.8123		1.8437
H12	3.1618	3.5634	2.1006	3.9345	4.7329	1.0818	3.8122	4.9961	5.6560	4.9961	1.8437

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	121.553	C1	C4	H8	121.553
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.553
C2	C5	H10	121.553	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.553
C3	C6	H12	121.553	H7	C4	H8	116.893
H9	C5	H10	116.893	H11	C6	H12	116.893

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)