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	hartrees
Energy at 0K	-231.692615
Energy at 298.15K	-231.697120
HF Energy	-231.512074
Nuclear repulsion energy	188.030325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3178	3178	0.00
2	A₁'	1909	1909	0.00
3	A₁'	1528	1528	0.00
4	A₁'	786	786	0.00
5	A₁"	761	761	0.00
6	A₂'	3266	3266	0.00
7	A₂'	1138	1138	0.00
8	A₂'	530	530	0.00
9	A₂"	929	929	149.05
10	A₂"	203	203	5.67
11	E'	3267	3267	15.92
11	E'	3267	3267	15.93
12	E'	3177	3177	13.27
12	E'	3177	3177	13.27
13	E'	1698	1698	4.29
13	E'	1698	1698	4.29
14	E'	1493	1493	8.47
14	E'	1493	1493	8.48
15	E'	1164	1164	7.21
15	E'	1164	1164	7.21
16	E'	790	790	7.29
16	E'	790	790	7.29
17	E'	230	230	0.03
17	E'	230	230	0.03
18	E"	922	922	0.00
18	E"	922	922	0.00
19	E"	768	768	0.00
19	E"	768	768	0.00
20	E"	325	325	0.00
20	E"	325	325	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.843
C2	0.730	-0.422
C3	-0.730	-0.422
C4	0.000	2.183
C5	1.890	-1.091
C6	-1.890	-1.091
H7	-0.925	2.750
H8	0.925	2.750
H9	2.844	-0.574
H10	1.919	-2.176
H11	-1.919	-2.176
H12	-2.844	-0.574

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4608	1.4608	1.3392	2.7047	2.7047	2.1193	2.1193	3.1776	3.5778	3.5778	3.1776
C2	1.4608		1.4608	2.7047	1.3392	2.7047	3.5778	3.1776	2.1193	2.1193	3.1776	3.5778
C3	1.4608	1.4608		2.7047	2.7047	1.3392	3.1776	3.5778	3.5778	3.1776	2.1193	2.1193
C4	1.3392	2.7047	2.7047		3.7803	3.7803	1.0855	1.0855	3.9605	4.7626	4.7626	3.9605
C5	2.7047	1.3392	2.7047	3.7803		3.7803	4.7626	3.9605	1.0855	1.0855	3.9605	4.7626
C6	2.7047	2.7047	1.3392	3.7803	3.7803		3.9605	4.7626	4.7626	3.9605	1.0855	1.0855
H7	2.1193	3.5778	3.1776	1.0855	4.7626	3.9605		1.8508	5.0255	5.6884	5.0255	3.8376
H8	2.1193	3.1776	3.5778	1.0855	3.9605	4.7626	1.8508		3.8376	5.0255	5.6884	5.0255
H9	3.1776	2.1193	3.5778	3.9605	1.0855	4.7626	5.0255	3.8376		1.8508	5.0255	5.6884
H10	3.5778	2.1193	3.1776	4.7626	1.0855	3.9605	5.6884	5.0255	1.8508		3.8376	5.0255
H11	3.5778	3.1776	2.1193	4.7626	3.9605	1.0855	5.0255	5.6884	5.0255	3.8376		1.8508
H12	3.1776	3.5778	2.1193	3.9605	4.7626	1.0855	3.8376	5.0255	5.6884	5.0255	1.8508

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	121.513	C1	C4	H8	121.513
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.513
C2	C5	H10	121.513	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.513
C3	C6	H12	121.513	H7	C4	H8	116.974
H9	C5	H10	116.974	H11	C6	H12	116.974

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.058
2	C	0.058
3	C	0.058
4	C	-0.342
5	C	-0.342
6	C	-0.342
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142

<r²>	170.497
(<r²>)^1/2	13.057

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)