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	hartrees
Energy at 0K	-231.265672
Energy at 298.15K	-231.270330
HF Energy	-230.596035
Nuclear repulsion energy	190.126942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3258	3027	0.00
2	A₁'	2005	1862	0.00
3	A₁'	1539	1430	0.00
4	A₁'	824	766	0.00
5	A₁"	787	731	0.00
6	A₂'	3350	3112	0.00
7	A₂'	1146	1065	0.00
8	A₂'	516	480	0.00
9	A₂"	950	883	145.82
10	A₂"	216	200	9.20
11	E'	3350	3112	9.06
11	E'	3350	3112	9.06
12	E'	3257	3026	11.08
12	E'	3257	3026	11.08
13	E'	1793	1666	5.11
13	E'	1793	1666	5.11
14	E'	1506	1399	15.07
14	E'	1506	1399	15.07
15	E'	1181	1098	7.90
15	E'	1181	1098	7.90
16	E'	833	774	9.77
16	E'	833	774	9.77
17	E'	231	214	0.00
17	E'	231	214	0.00
18	E"	941	875	0.00
18	E"	941	875	0.00
19	E"	805	748	0.00
19	E"	805	748	0.00
20	E"	341	317	0.00
20	E"	341	317	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.835
C2	0.723	-0.417
C3	-0.723	-0.417
C4	0.000	2.157
C5	1.868	-1.078
C6	-1.868	-1.078
H7	-0.923	2.715
H8	0.923	2.715
H9	2.813	-0.558
H10	1.890	-2.157
H11	-1.890	-2.157
H12	-2.813	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4456	1.4456	1.3223	2.6738	2.6738	2.0949	2.0949	3.1389	3.5386	3.5386	3.1389
C2	1.4456		1.4456	2.6738	1.3223	2.6738	3.5386	3.1389	2.0949	2.0949	3.1389	3.5386
C3	1.4456	1.4456		2.6738	2.6738	1.3223	3.1389	3.5386	3.5386	3.1389	2.0949	2.0949
C4	1.3223	2.6738	2.6738		3.7359	3.7359	1.0789	1.0789	3.9095	4.7098	4.7098	3.9095
C5	2.6738	1.3223	2.6738	3.7359		3.7359	4.7098	3.9095	1.0789	1.0789	3.9095	4.7098
C6	2.6738	2.6738	1.3223	3.7359	3.7359		3.9095	4.7098	4.7098	3.9095	1.0789	1.0789
H7	2.0949	3.5386	3.1389	1.0789	4.7098	3.9095		1.8463	4.9672	5.6260	4.9672	3.7797
H8	2.0949	3.1389	3.5386	1.0789	3.9095	4.7098	1.8463		3.7797	4.9672	5.6260	4.9672
H9	3.1389	2.0949	3.5386	3.9095	1.0789	4.7098	4.9672	3.7797		1.8463	4.9672	5.6260
H10	3.5386	2.0949	3.1389	4.7098	1.0789	3.9095	5.6260	4.9672	1.8463		3.7797	4.9672
H11	3.5386	3.1389	2.0949	4.7098	3.9095	1.0789	4.9672	5.6260	4.9672	3.7797		1.8463
H12	3.1389	3.5386	2.0949	3.9095	4.7098	1.0789	3.7797	4.9672	5.6260	4.9672	1.8463

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	121.164	C1	C4	H8	121.164
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.165
C2	C5	H10	121.164	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.164
C3	C6	H12	121.165	H7	C4	H8	117.671
H9	C5	H10	117.671	H11	C6	H12	117.671

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)