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	hartrees
Energy at 0K	-229.260412
Energy at 298.15K	-229.265490
HF Energy	-229.260412
Nuclear repulsion energy	190.854686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3321	2998	0.00
2	A₁'	2056	1855	0.00
3	A₁'	1638	1478	0.00
4	A₁'	817	737	0.00
5	A₁"	841	759	0.00
6	A₂'	3399	3068	0.00
7	A₂'	1238	1117	0.00
8	A₂'	568	512	0.00
9	A₂"	1101	993	178.79
10	A₂"	243	220	12.28
11	E'	3400	3069	9.60
11	E'	3400	3069	9.60
12	E'	3320	2997	12.30
12	E'	3320	2997	12.30
13	E'	1864	1683	6.81
13	E'	1864	1683	6.81
14	E'	1606	1450	14.06
14	E'	1606	1450	14.06
15	E'	1264	1141	19.28
15	E'	1264	1141	19.28
16	E'	836	755	18.93
16	E'	836	755	18.93
17	E'	249	225	0.02
17	E'	249	225	0.02
18	E"	1102	994	0.00
18	E"	1102	994	0.00
19	E"	878	793	0.00
19	E"	878	793	0.00
20	E"	403	364	0.00
20	E"	403	364	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	2.147
C5	1.859	-1.073
C6	-1.859	-1.073
H7	-0.916	2.705
H8	0.916	2.705
H9	2.801	-0.559
H10	1.885	-2.146
H11	-1.885	-2.146
H12	-2.801	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4510	1.4510	1.3090	2.6663	2.6663	2.0800	2.0800	3.1299	3.5291	3.5291	3.1299
C2	1.4510		1.4510	2.6663	1.3090	2.6663	3.5291	3.1299	2.0800	2.0800	3.1299	3.5291
C3	1.4510	1.4510		2.6663	2.6663	1.3090	3.1299	3.5291	3.5291	3.1299	2.0800	2.0800
C4	1.3090	2.6663	2.6663		3.7183	3.7183	1.0728	1.0728	3.8946	4.6882	4.6882	3.8946
C5	2.6663	1.3090	2.6663	3.7183		3.7183	4.6882	3.8946	1.0728	1.0728	3.8946	4.6882
C6	2.6663	2.6663	1.3090	3.7183	3.7183		3.8946	4.6882	4.6882	3.8946	1.0728	1.0728
H7	2.0800	3.5291	3.1299	1.0728	4.6882	3.8946		1.8320	4.9470	5.6016	4.9470	3.7696
H8	2.0800	3.1299	3.5291	1.0728	3.8946	4.6882	1.8320		3.7696	4.9470	5.6016	4.9470
H9	3.1299	2.0800	3.5291	3.8946	1.0728	4.6882	4.9470	3.7696		1.8320	4.9470	5.6016
H10	3.5291	2.0800	3.1299	4.6882	1.0728	3.8946	5.6016	4.9470	1.8320		3.7696	4.9470
H11	3.5291	3.1299	2.0800	4.6882	3.8946	1.0728	4.9470	5.6016	4.9470	3.7696		1.8320
H12	3.1299	3.5291	2.0800	3.8946	4.6882	1.0728	3.7696	4.9470	5.6016	4.9470	1.8320

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	121.371	C1	C4	H8	121.371
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.371
C2	C5	H10	121.371	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.371
C3	C6	H12	121.371	H7	C4	H8	117.258
H9	C5	H10	117.258	H11	C6	H12	117.258

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.059
2	C	0.059
3	C	0.059
4	C	-0.515
5	C	-0.515
6	C	-0.515
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228

<r²>	166.011
(<r²>)^1/2	12.885

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)