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	hartrees
Energy at 0K	-231.385892
Energy at 298.15K	-231.390341
HF Energy	-230.564390
Nuclear repulsion energy	189.282185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3236	3024	0.00
2	A₁'	1920	1794	0.00
3	A₁'	1522	1423	0.00
4	A₁'	806	753	0.00
5	A₁"	765	715	0.00
6	A₂'	3340	3121	0.00
7	A₂'	1115	1042	0.00
8	A₂'	510	477	0.00
9	A₂"	876	818	115.51
10	A₂"	205	192	4.14
11	E'	3340	3121	7.16
11	E'	3340	3121	7.16
12	E'	3236	3023	5.89
12	E'	3236	3023	5.89
13	E'	1706	1594	8.74
13	E'	1706	1594	8.74
14	E'	1485	1387	6.27
14	E'	1485	1387	6.27
15	E'	1150	1075	2.14
15	E'	1150	1075	2.14
16	E'	819	766	4.31
16	E'	819	766	4.31
17	E'	222	208	0.01
17	E'	222	208	0.01
18	E"	868	811	0.00
18	E"	868	811	0.00
19	E"	767	717	0.00
19	E"	767	717	0.00
20	E"	323	302	0.00
20	E"	323	302	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.721	-0.417
C3	-0.721	-0.417
C4	0.000	2.170
C5	1.879	-1.085
C6	-1.879	-1.085
H7	-0.926	2.727
H8	0.926	2.727
H9	2.824	-0.562
H10	1.898	-2.165
H11	-1.898	-2.165
H12	-2.824	-0.562

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4428	1.4428	1.3371	2.6853	2.6853	2.1079	2.1079	3.1499	3.5487	3.5487	3.1499
C2	1.4428		1.4428	2.6853	1.3371	2.6853	3.5487	3.1499	2.1079	2.1079	3.1499	3.5487
C3	1.4428	1.4428		2.6853	2.6853	1.3371	3.1499	3.5487	3.5487	3.1499	2.1079	2.1079
C4	1.3371	2.6853	2.6853		3.7586	3.7586	1.0803	1.0803	3.9292	4.7327	4.7327	3.9292
C5	2.6853	1.3371	2.6853	3.7586		3.7586	4.7327	3.9292	1.0803	1.0803	3.9292	4.7327
C6	2.6853	2.6853	1.3371	3.7586	3.7586		3.9292	4.7327	4.7327	3.9292	1.0803	1.0803
H7	2.1079	3.5487	3.1499	1.0803	4.7327	3.9292		1.8516	4.9876	5.6486	4.9876	3.7970
H8	2.1079	3.1499	3.5487	1.0803	3.9292	4.7327	1.8516		3.7970	4.9876	5.6486	4.9876
H9	3.1499	2.1079	3.5487	3.9292	1.0803	4.7327	4.9876	3.7970		1.8516	4.9876	5.6486
H10	3.5487	2.1079	3.1499	4.7327	1.0803	3.9292	5.6486	4.9876	1.8516		3.7970	4.9876
H11	3.5487	3.1499	2.1079	4.7327	3.9292	1.0803	4.9876	5.6486	4.9876	3.7970		1.8516
H12	3.1499	3.5487	2.1079	3.9292	4.7327	1.0803	3.7970	4.9876	5.6486	4.9876	1.8516

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	121.017	C1	C4	H8	121.017
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.017
C2	C5	H10	121.017	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.017
C3	C6	H12	121.017	H7	C4	H8	117.967
H9	C5	H10	117.967	H11	C6	H12	117.967

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)