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	hartrees
Energy at 0K	-231.997003
Energy at 298.15K	-232.001544
HF Energy	-231.997003
Nuclear repulsion energy	189.819061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3195	3033	0.00
2	A₁'	1939	1840	0.00
3	A₁'	1498	1422	0.00
4	A₁'	818	777	0.00
5	A₁"	756	718	0.00
6	A₂'	3283	3117	0.00
7	A₂'	1108	1052	0.00
8	A₂'	506	481	0.00
9	A₂"	906	860	131.35
10	A₂"	219	208	4.42
11	E'	3284	3117	8.58
11	E'	3284	3117	8.58
12	E'	3194	3032	10.76
12	E'	3194	3032	10.76
13	E'	1729	1641	4.93
13	E'	1729	1641	4.94
14	E'	1464	1389	7.91
14	E'	1464	1389	7.91
15	E'	1141	1083	4.95
15	E'	1141	1083	4.95
16	E'	820	779	5.27
16	E'	820	779	5.27
17	E'	224	213	0.00
17	E'	224	213	0.00
18	E"	902	856	0.00
18	E"	902	856	0.00
19	E"	777	738	0.00
19	E"	777	738	0.00
20	E"	352	334	0.00
20	E"	352	334	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.719	-0.415
C3	-0.719	-0.415
C4	0.000	2.161
C5	1.871	-1.081
C6	-1.871	-1.081
H7	-0.927	2.724
H8	0.927	2.724
H9	2.822	-0.559
H10	1.895	-2.164
H11	-1.895	-2.164
H12	-2.822	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4385	1.4385	1.3305	2.6748	2.6748	2.1076	2.1076	3.1456	3.5441	3.5441	3.1456
C2	1.4385		1.4385	2.6748	1.3305	2.6748	3.5441	3.1456	2.1076	2.1077	3.1456	3.5441
C3	1.4385	1.4385		2.6748	2.6748	1.3305	3.1456	3.5441	3.5441	3.1456	2.1077	2.1076
C4	1.3305	2.6748	2.6748		3.7430	3.7430	1.0840	1.0840	3.9196	4.7223	4.7223	3.9196
C5	2.6748	1.3305	2.6748	3.7430		3.7430	4.7223	3.9196	1.0840	1.0840	3.9196	4.7223
C6	2.6748	2.6748	1.3305	3.7430	3.7430		3.9196	4.7223	4.7223	3.9196	1.0840	1.0840
H7	2.1076	3.5441	3.1456	1.0840	4.7223	3.9196		1.8533	4.9828	5.6439	4.9828	3.7906
H8	2.1076	3.1456	3.5441	1.0840	3.9196	4.7223	1.8533		3.7906	4.9828	5.6439	4.9828
H9	3.1456	2.1076	3.5441	3.9196	1.0840	4.7223	4.9828	3.7906		1.8533	4.9828	5.6439
H10	3.5441	2.1077	3.1456	4.7223	1.0840	3.9196	5.6439	4.9828	1.8533		3.7906	4.9828
H11	3.5441	3.1456	2.1077	4.7223	3.9196	1.0840	4.9828	5.6439	4.9828	3.7906		1.8533
H12	3.1456	3.5441	2.1076	3.9196	4.7223	1.0840	3.7906	4.9828	5.6439	4.9828	1.8533

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	121.259	C1	C4	H8	121.259
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.259
C2	C5	H10	121.259	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.259
C3	C6	H12	121.259	H7	C4	H8	117.482
H9	C5	H10	117.482	H11	C6	H12	117.482

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B1B95/6-31G*

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	0.120
2	C	0.120
3	C	0.120
4	C	-0.468
5	C	-0.468
6	C	-0.468
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174

<r²>	167.024
(<r²>)^1/2	12.924

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)