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	hartrees
Energy at 0K	-231.924083
Energy at 298.15K	-231.928513
HF Energy	-231.625700
Nuclear repulsion energy	189.304859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	3163	0.00
2	A₁'	1886	1886	0.00
3	A₁'	1492	1492	0.00
4	A₁'	795	795	0.00
5	A₁"	750	750	0.00
6	A₂'	3252	3252	0.00
7	A₂'	1110	1110	0.00
8	A₂'	503	503	0.00
9	A₂"	877	877	139.13
10	A₂"	207	207	7.74
11	E'	3253	3253	11.23
11	E'	3253	3253	11.23
12	E'	3162	3162	14.89
12	E'	3162	3162	14.89
13	E'	1679	1679	3.65
13	E'	1679	1679	3.65
14	E'	1456	1456	10.99
14	E'	1456	1456	11.00
15	E'	1138	1138	4.26
15	E'	1138	1138	4.26
16	E'	799	799	6.21
16	E'	799	799	6.21
17	E'	222	222	0.00
17	E'	222	222	0.00
18	E"	869	869	0.00
18	E"	869	869	0.00
19	E"	761	761	0.00
19	E"	761	761	0.00
20	E"	327	327	0.00
20	E"	327	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.168
C5	1.877	-1.084
C6	-1.877	-1.084
H7	-0.927	2.729
H8	0.927	2.729
H9	2.827	-0.562
H10	1.900	-2.167
H11	-1.900	-2.167
H12	-2.827	-0.562

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4438	1.4438	1.3343	2.6836	2.6836	2.1103	2.1103	3.1529	3.5521	3.5521	3.1529
C2	1.4438		1.4438	2.6836	1.3343	2.6836	3.5521	3.1529	2.1103	2.1103	3.1529	3.5521
C3	1.4438	1.4438		2.6836	2.6836	1.3343	3.1529	3.5521	3.5521	3.1529	2.1103	2.1103
C4	1.3343	2.6836	2.6836		3.7549	3.7549	1.0836	1.0836	3.9302	4.7335	4.7335	3.9302
C5	2.6836	1.3343	2.6836	3.7549		3.7549	4.7335	3.9302	1.0836	1.0836	3.9302	4.7335
C6	2.6836	2.6836	1.3343	3.7549	3.7549		3.9302	4.7335	4.7335	3.9302	1.0836	1.0836
H7	2.1103	3.5521	3.1529	1.0836	4.7335	3.9302		1.8535	4.9927	5.6544	4.9927	3.8009
H8	2.1103	3.1529	3.5521	1.0836	3.9302	4.7335	1.8535		3.8009	4.9927	5.6544	4.9927
H9	3.1529	2.1103	3.5521	3.9302	1.0836	4.7335	4.9927	3.8009		1.8535	4.9927	5.6544
H10	3.5521	2.1103	3.1529	4.7335	1.0836	3.9302	5.6544	4.9927	1.8535		3.8009	4.9927
H11	3.5521	3.1529	2.1103	4.7335	3.9302	1.0836	4.9927	5.6544	4.9927	3.8009		1.8535
H12	3.1529	3.5521	2.1103	3.9302	4.7335	1.0836	3.8009	4.9927	5.6544	4.9927	1.8535

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	121.216	C1	C4	H8	121.216
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.216
C2	C5	H10	121.216	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.216
C3	C6	H12	121.216	H7	C4	H8	117.569
H9	C5	H10	117.569	H11	C6	H12	117.569

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)