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	hartrees
Energy at 0K	-231.416976
Energy at 298.15K	-231.421222
HF Energy	-230.572555
Nuclear repulsion energy	188.580745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3214	3039	0.00
2	A₁'	1919	1814	0.00
3	A₁'	1515	1433	0.00
4	A₁'	798	754	0.00
5	A₁"	743	703	0.00
6	A₂'	3309	3128	0.00
7	A₂'	1119	1058	0.00
8	A₂'	508	480	0.00
9	A₂"	884	836	141.64
10	A₂"	171	162	8.06
11	E'	3309	3129	9.90
11	E'	3309	3129	9.90
12	E'	3214	3038	13.54
12	E'	3214	3038	13.54
13	E'	1715	1621	4.88
13	E'	1715	1621	4.88
14	E'	1479	1398	9.45
14	E'	1479	1398	9.45
15	E'	1150	1088	5.90
15	E'	1150	1088	5.90
16	E'	807	763	11.23
16	E'	807	763	11.23
17	E'	223	211	0.00
17	E'	223	211	0.00
18	E"	877	829	0.00
18	E"	877	829	0.00
19	E"	747	706	0.00
19	E"	747	706	0.00
20	E"	269	255	0.00
20	E"	269	255	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.839
C2	0.727	-0.419
C3	-0.727	-0.419
C4	0.000	2.178
C5	1.886	-1.089
C6	-1.886	-1.089
H7	-0.927	2.736
H8	0.927	2.736
H9	2.833	-0.565
H10	1.906	-2.171
H11	-1.906	-2.171
H12	-2.833	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4531	1.4531	1.3388	2.6969	2.6969	2.1115	2.1115	3.1619	3.5626	3.5626	3.1619
C2	1.4531		1.4531	2.6969	1.3388	2.6969	3.5626	3.1619	2.1115	2.1115	3.1619	3.5626
C3	1.4531	1.4531		2.6969	2.6969	1.3388	3.1619	3.5626	3.5626	3.1619	2.1115	2.1115
C4	1.3388	2.6969	2.6969		3.7720	3.7720	1.0822	1.0822	3.9433	4.7480	4.7480	3.9433
C5	2.6969	1.3388	2.6969	3.7720		3.7720	4.7480	3.9433	1.0822	1.0822	3.9433	4.7480
C6	2.6969	2.6969	1.3388	3.7720	3.7720		3.9433	4.7480	4.7480	3.9433	1.0822	1.0822
H7	2.1115	3.5626	3.1619	1.0822	4.7480	3.9433		1.8541	5.0037	5.6661	5.0037	3.8119
H8	2.1115	3.1619	3.5626	1.0822	3.9433	4.7480	1.8541		3.8119	5.0037	5.6661	5.0037
H9	3.1619	2.1115	3.5626	3.9433	1.0822	4.7480	5.0037	3.8119		1.8541	5.0036	5.6661
H10	3.5626	2.1115	3.1619	4.7480	1.0822	3.9433	5.6661	5.0037	1.8541		3.8119	5.0036
H11	3.5626	3.1619	2.1115	4.7480	3.9433	1.0822	5.0037	5.6661	5.0036	3.8119		1.8541
H12	3.1619	3.5626	2.1115	3.9433	4.7480	1.0822	3.8119	5.0037	5.6661	5.0036	1.8541

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	121.058	C1	C4	H8	121.058
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.058
C2	C5	H10	121.058	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.058
C3	C6	H12	121.058	H7	C4	H8	117.884
H9	C5	H10	117.884	H11	C6	H12	117.884

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)