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	hartrees
Energy at 0K	-230.706233
Energy at 298.15K	-230.710900
HF Energy	-230.706233
Nuclear repulsion energy	189.725535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3190	3052	0.00
2	A₁'	1926	1843	0.00
3	A₁'	1530	1464	0.00
4	A₁'	788	754	0.00
5	A₁"	774	740	0.00
6	A₂'	3276	3134	0.00
7	A₂'	1142	1092	0.00
8	A₂'	523	501	0.00
9	A₂"	955	914	172.31
10	A₂"	222	212	9.68
11	E'	3276	3135	6.76
11	E'	3276	3135	6.76
12	E'	3189	3051	5.72
12	E'	3189	3051	5.72
13	E'	1729	1654	4.22
13	E'	1729	1654	4.22
14	E'	1500	1435	10.38
14	E'	1500	1435	10.38
15	E'	1170	1119	9.34
15	E'	1170	1119	9.34
16	E'	795	761	5.63
16	E'	795	761	5.63
17	E'	231	221	0.17
17	E'	231	221	0.17
18	E"	952	911	0.00
18	E"	952	911	0.00
19	E"	795	760	0.00
19	E"	795	760	0.00
20	E"	357	341	0.00
20	E"	357	341	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.837
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.160
C5	1.871	-1.080
C6	-1.871	-1.080
H7	-0.925	2.723
H8	0.925	2.723
H9	2.821	-0.560
H10	1.896	-2.163
H11	-1.896	-2.163
H12	-2.821	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4500	1.4500	1.3232	2.6789	2.6789	2.1004	2.1004	3.1478	3.5484	3.5484	3.1478
C2	1.4500		1.4500	2.6789	1.3232	2.6789	3.5484	3.1478	2.1004	2.1004	3.1478	3.5484
C3	1.4500	1.4500		2.6789	2.6789	1.3232	3.1478	3.5484	3.5484	3.1478	2.1004	2.1004
C4	1.3232	2.6789	2.6789		3.7419	3.7419	1.0827	1.0827	3.9189	4.7203	4.7203	3.9189
C5	2.6789	1.3232	2.6789	3.7419		3.7419	4.7203	3.9189	1.0827	1.0827	3.9189	4.7203
C6	2.6789	2.6789	1.3232	3.7419	3.7419		3.9189	4.7203	4.7203	3.9189	1.0827	1.0827
H7	2.1004	3.5484	3.1478	1.0827	4.7203	3.9189		1.8502	4.9809	5.6412	4.9809	3.7910
H8	2.1004	3.1478	3.5484	1.0827	3.9189	4.7203	1.8502		3.7910	4.9809	5.6412	4.9809
H9	3.1478	2.1004	3.5484	3.9189	1.0827	4.7203	4.9809	3.7910		1.8502	4.9809	5.6412
H10	3.5484	2.1004	3.1478	4.7203	1.0827	3.9189	5.6412	4.9809	1.8502		3.7910	4.9809
H11	3.5484	3.1478	2.1004	4.7203	3.9189	1.0827	4.9809	5.6412	4.9809	3.7910		1.8502
H12	3.1478	3.5484	2.1004	3.9189	4.7203	1.0827	3.7910	4.9809	5.6412	4.9809	1.8502

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	121.301	C1	C4	H8	121.301
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.301
C2	C5	H10	121.301	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.301
C3	C6	H12	121.301	H7	C4	H8	117.399
H9	C5	H10	117.399	H11	C6	H12	117.399

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B1B95/3-21G

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	0.097
2	C	0.097
3	C	0.097
4	C	-0.535
5	C	-0.535
6	C	-0.535
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.219
12	H	0.219

<r²>	167.270
(<r²>)^1/2	12.933

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)