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	hartrees
Energy at 0K	-231.854058
Energy at 298.15K	-231.858610
HF Energy	-231.854058
Nuclear repulsion energy	189.587069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3183	3037	0.00
2	A₁'	1928	1840	0.00
3	A₁'	1482	1415	0.00
4	A₁'	816	779	0.00
5	A₁"	755	720	0.00
6	A₂'	3277	3127	0.00
7	A₂'	1101	1051	0.00
8	A₂'	508	485	0.00
9	A₂"	903	862	130.50
10	A₂"	219	209	4.65
11	E'	3277	3127	6.71
11	E'	3277	3127	6.72
12	E'	3182	3037	8.72
12	E'	3182	3037	8.72
13	E'	1719	1640	4.15
13	E'	1719	1640	4.15
14	E'	1449	1382	9.02
14	E'	1449	1382	9.02
15	E'	1134	1082	4.80
15	E'	1134	1082	4.80
16	E'	817	780	5.18
16	E'	817	780	5.18
17	E'	224	214	0.00
17	E'	224	214	0.00
18	E"	898	857	0.00
18	E"	898	857	0.00
19	E"	776	741	0.00
19	E"	776	741	0.00
20	E"	352	336	0.00
20	E"	352	336	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.720	-0.416
C3	-0.720	-0.416
C4	0.000	2.164
C5	1.874	-1.082
C6	-1.874	-1.082
H7	-0.929	2.725
H8	0.929	2.725
H9	2.825	-0.558
H10	1.896	-2.167
H11	-1.896	-2.167
H12	-2.825	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4398	1.4398	1.3327	2.6782	2.6782	2.1096	2.1096	3.1479	3.5474	3.5474	3.1479
C2	1.4398		1.4398	2.6782	1.3327	2.6782	3.5474	3.1479	2.1096	2.1096	3.1479	3.5474
C3	1.4398	1.4398		2.6782	2.6782	1.3327	3.1479	3.5474	3.5474	3.1479	2.1096	2.1096
C4	1.3327	2.6782	2.6782		3.7481	3.7481	1.0853	1.0853	3.9228	4.7278	4.7278	3.9228
C5	2.6782	1.3327	2.6782	3.7481		3.7481	4.7278	3.9228	1.0853	1.0853	3.9228	4.7278
C6	2.6782	2.6782	1.3327	3.7481	3.7481		3.9228	4.7278	4.7278	3.9228	1.0853	1.0853
H7	2.1096	3.5474	3.1479	1.0853	4.7278	3.9228		1.8578	4.9870	5.6493	4.9870	3.7914
H8	2.1096	3.1479	3.5474	1.0853	3.9228	4.7278	1.8578		3.7914	4.9870	5.6493	4.9870
H9	3.1479	2.1096	3.5474	3.9228	1.0853	4.7278	4.9870	3.7914		1.8578	4.9870	5.6493
H10	3.5474	2.1096	3.1479	4.7278	1.0853	3.9228	5.6493	4.9870	1.8578		3.7914	4.9870
H11	3.5474	3.1479	2.1096	4.7278	3.9228	1.0853	4.9870	5.6493	4.9870	3.7914		1.8578
H12	3.1479	3.5474	2.1096	3.9228	4.7278	1.0853	3.7914	4.9870	5.6493	4.9870	1.8578

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	121.144	C1	C4	H8	121.144
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.144
C2	C5	H10	121.144	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.144
C3	C6	H12	121.144	H7	C4	H8	117.712
H9	C5	H10	117.712	H11	C6	H12	117.712

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/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	0.098
2	C	0.098
3	C	0.098
4	C	-0.377
5	C	-0.377
6	C	-0.377
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140

<r²>	167.396
(<r²>)^1/2	12.938

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)