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	hartrees
Energy at 0K	-232.077431
Energy at 298.15K	-232.081920
HF Energy	-232.077431
Nuclear repulsion energy	189.130151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3172	3040	0.00
2	A₁'	1918	1838	0.00
3	A₁'	1463	1402	0.00
4	A₁'	810	776	0.00
5	A₁"	740	709	0.00
6	A₂'	3272	3136	0.00
7	A₂'	1094	1048	0.00
8	A₂'	500	479	0.00
9	A₂"	916	878	127.44
10	A₂"	211	202	9.17
11	E'	3273	3136	5.40
11	E'	3273	3136	5.40
12	E'	3172	3040	9.31
12	E'	3172	3040	9.31
13	E'	1707	1636	1.22
13	E'	1707	1636	1.22
14	E'	1431	1371	11.97
14	E'	1431	1371	11.96
15	E'	1125	1078	3.91
15	E'	1125	1078	3.91
16	E'	807	774	7.75
16	E'	807	774	7.74
17	E'	223	214	0.00
17	E'	223	214	0.00
18	E"	912	874	0.00
18	E"	912	874	0.00
19	E"	760	728	0.00
19	E"	760	728	0.00
20	E"	322	308	0.00
20	E"	322	308	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.833
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.169
C5	1.878	-1.084
C6	-1.878	-1.084
H7	-0.933	2.731
H8	0.933	2.731
H9	2.831	-0.558
H10	1.899	-2.173
H11	-1.899	-2.173
H12	-2.831	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4436	1.4436	1.3354	2.6845	2.6845	2.1143	2.1143	3.1547	3.5560	3.5560	3.1547
C2	1.4436		1.4436	2.6845	1.3354	2.6845	3.5560	3.1547	2.1143	2.1143	3.1547	3.5560
C3	1.4436	1.4436		2.6845	2.6845	1.3354	3.1547	3.5560	3.5560	3.1547	2.1143	2.1143
C4	1.3354	2.6845	2.6845		3.7567	3.7567	1.0888	1.0888	3.9309	4.7390	4.7390	3.9309
C5	2.6845	1.3354	2.6845	3.7567		3.7567	4.7390	3.9309	1.0888	1.0888	3.9309	4.7390
C6	2.6845	2.6845	1.3354	3.7567	3.7567		3.9309	4.7390	4.7390	3.9309	1.0888	1.0888
H7	2.1143	3.5560	3.1547	1.0888	4.7390	3.9309		1.8651	4.9983	5.6627	4.9983	3.7976
H8	2.1143	3.1547	3.5560	1.0888	3.9309	4.7390	1.8651		3.7976	4.9983	5.6627	4.9983
H9	3.1547	2.1143	3.5560	3.9309	1.0888	4.7390	4.9983	3.7976		1.8651	4.9983	5.6627
H10	3.5560	2.1143	3.1547	4.7390	1.0888	3.9309	5.6627	4.9983	1.8651		3.7976	4.9983
H11	3.5560	3.1547	2.1143	4.7390	3.9309	1.0888	4.9983	5.6627	4.9983	3.7976		1.8651
H12	3.1547	3.5560	2.1143	3.9309	4.7390	1.0888	3.7976	4.9983	5.6627	4.9983	1.8651

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	121.078	C1	C4	H8	121.078
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.078
C2	C5	H10	121.078	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.078
C3	C6	H12	121.078	H7	C4	H8	117.844
H9	C5	H10	117.844	H11	C6	H12	117.844

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.398
2	C	0.398
3	C	0.398
4	C	0.409
5	C	0.409
6	C	0.409
7	H	-0.403
8	H	-0.403
9	H	-0.403
10	H	-0.403
11	H	-0.403
12	H	-0.403

<r²>	168.656
(<r²>)^1/2	12.987

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)