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	hartrees
Energy at 0K	-229.828531
Energy at 298.15K	-229.832859
HF Energy	-229.255329
Nuclear repulsion energy	187.331596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3129	2993	0.00
2	A₁'	1864	1783	0.00
3	A₁'	1535	1468	0.00
4	A₁'	743	711	0.00
5	A₁"	759	726	0.00
6	A₂'	3206	3066	0.00
7	A₂'	1137	1087	0.00
8	A₂'	523	500	0.00
9	A₂"	922	882	132.87
10	A₂"	190	182	7.79
11	E'	3206	3067	12.42
11	E'	3206	3067	12.42
12	E'	3128	2992	10.96
12	E'	3128	2992	10.96
13	E'	1689	1616	6.40
13	E'	1689	1616	6.40
14	E'	1500	1435	7.94
14	E'	1500	1435	7.94
15	E'	1164	1114	8.07
15	E'	1164	1114	8.07
16	E'	755	722	7.26
16	E'	755	722	7.26
17	E'	229	219	0.24
17	E'	229	219	0.24
18	E"	914	874	0.00
18	E"	914	874	0.00
19	E"	759	726	0.00
19	E"	759	726	0.00
20	E"	286	274	0.00
20	E"	286	274	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.853
C2	0.739	-0.427
C3	-0.739	-0.427
C4	0.000	2.188
C5	1.895	-1.094
C6	-1.895	-1.094
H7	-0.928	2.759
H8	0.928	2.759
H9	2.853	-0.575
H10	1.925	-2.183
H11	-1.925	-2.183
H12	-2.853	-0.575

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4783	1.4783	1.3346	2.7172	2.7172	2.1193	2.1193	3.1911	3.5955	3.5955	3.1911
C2	1.4783		1.4783	2.7172	1.3346	2.7172	3.5955	3.1911	2.1193	2.1193	3.1911	3.5955
C3	1.4783	1.4783		2.7172	2.7172	1.3346	3.1911	3.5955	3.5955	3.1911	2.1193	2.1193
C4	1.3346	2.7172	2.7172		3.7898	3.7898	1.0896	1.0896	3.9722	4.7764	4.7764	3.9722
C5	2.7172	1.3346	2.7172	3.7898		3.7898	4.7764	3.9722	1.0896	1.0896	3.9722	4.7764
C6	2.7172	2.7172	1.3346	3.7898	3.7898		3.9722	4.7764	4.7764	3.9722	1.0896	1.0896
H7	2.1193	3.5955	3.1911	1.0896	4.7764	3.9722		1.8565	5.0415	5.7065	5.0415	3.8500
H8	2.1193	3.1911	3.5955	1.0896	3.9722	4.7764	1.8565		3.8500	5.0415	5.7065	5.0415
H9	3.1911	2.1193	3.5955	3.9722	1.0896	4.7764	5.0415	3.8500		1.8565	5.0415	5.7065
H10	3.5955	2.1193	3.1911	4.7764	1.0896	3.9722	5.7065	5.0415	1.8565		3.8500	5.0415
H11	3.5955	3.1911	2.1193	4.7764	3.9722	1.0896	5.0415	5.7065	5.0415	3.8500		1.8565
H12	3.1911	3.5955	2.1193	3.9722	4.7764	1.0896	3.8500	5.0415	5.7065	5.0415	1.8565

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	121.584	C1	C4	H8	121.584
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.584
C2	C5	H10	121.584	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.584
C3	C6	H12	121.584	H7	C4	H8	116.832
H9	C5	H10	116.832	H11	C6	H12	116.832

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)