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	hartrees
Energy at 0K	-231.960232
Energy at 298.15K	-231.953132
HF Energy	-232.133579
Nuclear repulsion energy	189.776775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3148	3038	0.00
2	A₁'	1896	1829	0.00
3	A₁'	1482	1430	0.00
4	A₁'	799	771	0.00
5	A₁"	754	728	0.00
6	A₂'	3233	3119	0.00
7	A₂'	1106	1067	0.00
8	A₂'	511	493	0.00
9	A₂"	906	874	102.54
10	A₂"	223	215	3.81
11	E'	3233	3120	7.25
11	E'	3233	3120	7.25
12	E'	3148	3038	9.37
12	E'	3148	3038	9.37
13	E'	1690	1631	4.03
13	E'	1690	1631	4.03
14	E'	1448	1398	7.75
14	E'	1448	1398	7.75
15	E'	1131	1092	3.37
15	E'	1131	1092	3.37
16	E'	802	773	6.43
16	E'	802	773	6.43
17	E'	226	218	0.02
17	E'	226	218	0.02
18	E"	902	870	0.00
18	E"	902	870	0.00
19	E"	774	747	0.00
19	E"	774	747	0.00
20	E"	351	339	0.00
20	E"	351	339	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	2.161
C5	1.871	-1.080
C6	-1.871	-1.080
H7	-0.926	2.725
H8	0.926	2.725
H9	2.823	-0.560
H10	1.897	-2.165
H11	-1.897	-2.165
H12	-2.823	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4401	1.4401	1.3296	2.6754	2.6754	2.1082	2.1082	3.1477	3.5462	3.5462	3.1477
C2	1.4401		1.4401	2.6754	1.3296	2.6754	3.5462	3.1477	2.1082	2.1082	3.1477	3.5462
C3	1.4401	1.4401		2.6754	2.6754	1.3296	3.1477	3.5462	3.5462	3.1477	2.1082	2.1082
C4	1.3296	2.6754	2.6754		3.7429	3.7429	1.0846	1.0846	3.9213	4.7234	4.7234	3.9213
C5	2.6754	1.3296	2.6754	3.7429		3.7429	4.7234	3.9213	1.0846	1.0846	3.9213	4.7234
C6	2.6754	2.6754	1.3296	3.7429	3.7429		3.9213	4.7234	4.7234	3.9213	1.0846	1.0846
H7	2.1082	3.5462	3.1477	1.0846	4.7234	3.9213		1.8525	4.9854	5.6464	4.9854	3.7939
H8	2.1082	3.1477	3.5462	1.0846	3.9213	4.7234	1.8525		3.7939	4.9854	5.6464	4.9854
H9	3.1477	2.1082	3.5462	3.9213	1.0846	4.7234	4.9854	3.7939		1.8525	4.9854	5.6464
H10	3.5462	2.1082	3.1477	4.7234	1.0846	3.9213	5.6464	4.9854	1.8525		3.7939	4.9854
H11	3.5462	3.1477	2.1082	4.7234	3.9213	1.0846	4.9854	5.6464	4.9854	3.7939		1.8525
H12	3.1477	3.5462	2.1082	3.9213	4.7234	1.0846	3.7939	4.9854	5.6464	4.9854	1.8525

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	121.227	C1	C4	H8	121.227
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.227
C2	C5	H10	121.227	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.227
C3	C6	H12	121.227	H7	C4	H8	117.547
H9	C5	H10	117.547	H11	C6	H12	117.547

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: G4

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	0.197
2	C	0.197
3	C	0.197
4	C	-0.437
5	C	-0.437
6	C	-0.437
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	167.367
(<r²>)^1/2	12.937

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)