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	hartrees
Energy at 0K	-231.345439
Energy at 298.15K	-231.349873
HF Energy	-230.553151
Nuclear repulsion energy	188.775703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3188	3017	0.00
2	A₁'	1944	1840	0.00
3	A₁'	1508	1427	0.00
4	A₁'	806	763	0.00
5	A₁"	756	715	0.00
6	A₂'	3274	3099	0.00
7	A₂'	1116	1056	0.00
8	A₂'	512	484	0.00
9	A₂"	894	847	129.19
10	A₂"	201	190	4.56
11	E'	3275	3099	10.17
11	E'	3275	3099	10.17
12	E'	3187	3017	9.92
12	E'	3187	3017	9.92
13	E'	1736	1643	9.25
13	E'	1736	1643	9.25
14	E'	1474	1395	8.42
14	E'	1474	1395	8.42
15	E'	1153	1091	4.72
15	E'	1153	1091	4.72
16	E'	813	769	6.45
16	E'	813	769	6.45
17	E'	224	212	0.01
17	E'	224	212	0.01
18	E"	886	839	0.00
18	E"	886	839	0.00
19	E"	766	725	0.00
19	E"	766	725	0.00
20	E"	324	307	0.00
20	E"	324	307	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.838
C2	0.726	-0.419
C3	-0.726	-0.419
C4	0.000	2.173
C5	1.882	-1.086
C6	-1.882	-1.086
H7	-0.929	2.738
H8	0.929	2.738
H9	2.835	-0.564
H10	1.906	-2.173
H11	-1.906	-2.173
H12	-2.835	-0.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4520	1.4520	1.3343	2.6916	2.6916	2.1144	2.1144	3.1633	3.5643	3.5643	3.1633
C2	1.4520		1.4520	2.6916	1.3343	2.6916	3.5643	3.1633	2.1144	2.1144	3.1633	3.5643
C3	1.4520	1.4520		2.6916	2.6916	1.3343	3.1633	3.5643	3.5643	3.1633	2.1144	2.1144
C4	1.3343	2.6916	2.6916		3.7631	3.7631	1.0874	1.0874	3.9407	4.7457	4.7457	3.9407
C5	2.6916	1.3343	2.6916	3.7631		3.7631	4.7457	3.9407	1.0874	1.0874	3.9407	4.7457
C6	2.6916	2.6916	1.3343	3.7631	3.7631		3.9407	4.7457	4.7457	3.9407	1.0874	1.0874
H7	2.1144	3.5643	3.1633	1.0874	4.7457	3.9407		1.8582	5.0073	5.6708	5.0073	3.8125
H8	2.1144	3.1633	3.5643	1.0874	3.9407	4.7457	1.8582		3.8125	5.0073	5.6708	5.0073
H9	3.1633	2.1144	3.5643	3.9407	1.0874	4.7457	5.0073	3.8125		1.8582	5.0073	5.6708
H10	3.5643	2.1144	3.1633	4.7457	1.0874	3.9407	5.6708	5.0073	1.8582		3.8125	5.0073
H11	3.5643	3.1633	2.1144	4.7457	3.9407	1.0874	5.0073	5.6708	5.0073	3.8125		1.8582
H12	3.1633	3.5643	2.1144	3.9407	4.7457	1.0874	3.8125	5.0073	5.6708	5.0073	1.8582

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	121.302	C1	C4	H8	121.302
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.302
C2	C5	H10	121.302	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.302
C3	C6	H12	121.302	H7	C4	H8	117.396
H9	C5	H10	117.396	H11	C6	H12	117.396

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)