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	hartrees
Energy at 0K	-230.557841
Energy at 298.15K	-230.562468
HF Energy	-230.557841
Nuclear repulsion energy	189.448277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3179	3052	0.00
2	A₁'	1922	1845	0.00
3	A₁'	1526	1465	0.00
4	A₁'	788	756	0.00
5	A₁"	771	740	0.00
6	A₂'	3266	3135	0.00
7	A₂'	1141	1095	0.00
8	A₂'	523	502	0.00
9	A₂"	948	910	179.11
10	A₂"	220	211	9.74
11	E'	3267	3136	5.88
11	E'	3267	3136	5.87
12	E'	3179	3051	5.63
12	E'	3179	3051	5.63
13	E'	1723	1654	3.94
13	E'	1723	1654	3.94
14	E'	1496	1436	11.21
14	E'	1496	1436	11.21
15	E'	1168	1122	9.43
15	E'	1168	1122	9.43
16	E'	794	763	5.40
16	E'	794	763	5.40
17	E'	229	220	0.16
17	E'	229	220	0.16
18	E"	945	907	0.00
18	E"	945	907	0.00
19	E"	792	760	0.00
19	E"	792	760	0.00
20	E"	354	340	0.00
20	E"	354	340	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.838
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.163
C5	1.874	-1.082
C6	-1.874	-1.082
H7	-0.927	2.727
H8	0.927	2.727
H9	2.825	-0.560
H10	1.898	-2.167
H11	-1.898	-2.167
H12	-2.825	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4509	1.4509	1.3258	2.6823	2.6823	2.1046	2.1046	3.1522	3.5536	3.5536	3.1522
C2	1.4509		1.4509	2.6823	1.3258	2.6823	3.5536	3.1522	2.1046	2.1046	3.1522	3.5536
C3	1.4509	1.4509		2.6823	2.6823	1.3258	3.1522	3.5536	3.5536	3.1522	2.1046	2.1046
C4	1.3258	2.6823	2.6823		3.7473	3.7473	1.0851	1.0851	3.9244	4.7278	4.7278	3.9244
C5	2.6823	1.3258	2.6823	3.7473		3.7473	4.7278	3.9244	1.0851	1.0851	3.9244	4.7278
C6	2.6823	2.6823	1.3258	3.7473	3.7473		3.9244	4.7278	4.7278	3.9244	1.0851	1.0851
H7	2.1046	3.5536	3.1522	1.0851	4.7278	3.9244		1.8548	4.9888	5.6506	4.9888	3.7957
H8	2.1046	3.1522	3.5536	1.0851	3.9244	4.7278	1.8548		3.7957	4.9888	5.6506	4.9888
H9	3.1522	2.1046	3.5536	3.9244	1.0851	4.7278	4.9888	3.7957		1.8548	4.9888	5.6506
H10	3.5536	2.1046	3.1522	4.7278	1.0851	3.9244	5.6506	4.9888	1.8548		3.7957	4.9888
H11	3.5536	3.1522	2.1046	4.7278	3.9244	1.0851	4.9888	5.6506	4.9888	3.7957		1.8548
H12	3.1522	3.5536	2.1046	3.9244	4.7278	1.0851	3.7957	4.9888	5.6506	4.9888	1.8548

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	121.280	C1	C4	H8	121.280
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.280
C2	C5	H10	121.280	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.280
C3	C6	H12	121.280	H7	C4	H8	117.441
H9	C5	H10	117.441	H11	C6	H12	117.441

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/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	0.104
2	C	0.104
3	C	0.104
4	C	-0.554
5	C	-0.554
6	C	-0.554
7	H	0.225
8	H	0.225
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225

<r²>	167.736
(<r²>)^1/2	12.951

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)