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	hartrees
Energy at 0K	-231.202091
Energy at 298.15K	-231.206806
HF Energy	-230.555006
Nuclear repulsion energy	190.178573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3284	3033	0.00
2	A₁'	2022	1868	0.00
3	A₁'	1557	1439	0.00
4	A₁'	837	773	0.00
5	A₁"	794	734	0.00
6	A₂'	3371	3114	0.00
7	A₂'	1157	1069	0.00
8	A₂'	530	490	0.00
9	A₂"	971	897	138.76
10	A₂"	219	202	5.39
11	E'	3372	3114	8.73
11	E'	3372	3114	8.73
12	E'	3283	3033	10.09
12	E'	3283	3033	10.09
13	E'	1815	1676	7.47
13	E'	1815	1676	7.47
14	E'	1524	1407	10.68
14	E'	1524	1407	10.68
15	E'	1192	1101	7.78
15	E'	1192	1101	7.78
16	E'	844	780	9.31
16	E'	844	780	9.31
17	E'	233	215	0.01
17	E'	233	215	0.01
18	E"	963	890	0.00
18	E"	963	890	0.00
19	E"	814	752	0.00
19	E"	814	752	0.00
20	E"	354	327	0.00
20	E"	354	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.156
C5	1.867	-1.078
C6	-1.867	-1.078
H7	-0.923	2.717
H8	0.923	2.717
H9	2.814	-0.559
H10	1.891	-2.157
H11	-1.891	-2.157
H12	-2.814	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4440	1.4440	1.3223	2.6722	2.6722	2.0968	2.0968	3.1399	3.5388	3.5388	3.1399
C2	1.4440		1.4440	2.6722	1.3223	2.6722	3.5388	3.1399	2.0968	2.0968	3.1399	3.5388
C3	1.4440	1.4440		2.6722	2.6722	1.3223	3.1399	3.5388	3.5388	3.1399	2.0968	2.0968
C4	1.3223	2.6722	2.6722		3.7343	3.7343	1.0795	1.0795	3.9104	4.7097	4.7097	3.9104
C5	2.6722	1.3223	2.6722	3.7343		3.7343	4.7097	3.9104	1.0795	1.0795	3.9104	4.7097
C6	2.6722	2.6722	1.3223	3.7343	3.7343		3.9104	4.7097	4.7097	3.9104	1.0795	1.0795
H7	2.0968	3.5388	3.1399	1.0795	4.7097	3.9104		1.8451	4.9693	5.6279	4.9693	3.7828
H8	2.0968	3.1399	3.5388	1.0795	3.9104	4.7097	1.8451		3.7828	4.9693	5.6279	4.9693
H9	3.1399	2.0968	3.5388	3.9104	1.0795	4.7097	4.9693	3.7828		1.8451	4.9693	5.6279
H10	3.5388	2.0968	3.1399	4.7097	1.0795	3.9104	5.6279	4.9693	1.8451		3.7828	4.9693
H11	3.5388	3.1399	2.0968	4.7097	3.9104	1.0795	4.9693	5.6279	4.9693	3.7828		1.8451
H12	3.1399	3.5388	2.0968	3.9104	4.7097	1.0795	3.7828	4.9693	5.6279	4.9693	1.8451

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	121.288	C1	C4	H8	121.288
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.288
C2	C5	H10	121.288	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.288
C3	C6	H12	121.288	H7	C4	H8	117.424
H9	C5	H10	117.424	H11	C6	H12	117.424

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CID/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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)