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	hartrees
Energy at 0K	-231.888413
Energy at 298.15K	-231.892750
HF Energy	-231.888413
Nuclear repulsion energy	188.921956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3071	3051	0.00
2	A₁'	1827	1815	0.00
3	A₁'	1425	1415	0.00
4	A₁'	783	778	0.00
5	A₁"	713	708	0.00
6	A₂'	3155	3135	0.00
7	A₂'	1064	1057	0.00
8	A₂'	490	487	0.00
9	A₂"	860	855	120.46
10	A₂"	210	208	7.98
11	E'	3156	3135	6.23
11	E'	3156	3135	6.23
12	E'	3070	3050	10.32
12	E'	3070	3050	10.32
13	E'	1621	1611	0.61
13	E'	1621	1611	0.60
14	E'	1392	1383	8.46
14	E'	1392	1383	8.45
15	E'	1092	1085	2.25
15	E'	1092	1085	2.24
16	E'	782	777	5.28
16	E'	782	777	5.28
17	E'	216	215	0.00
17	E'	216	215	0.00
18	E"	856	850	0.00
18	E"	856	850	0.00
19	E"	736	731	0.00
19	E"	736	731	0.00
20	E"	321	319	0.00
20	E"	321	319	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.721	-0.416
C3	-0.721	-0.416
C4	0.000	2.172
C5	1.881	-1.086
C6	-1.881	-1.086
H7	-0.933	2.736
H8	0.933	2.736
H9	2.836	-0.560
H10	1.903	-2.176
H11	-1.903	-2.176
H12	-2.836	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4416	1.4416	1.3396	2.6865	2.6865	2.1199	2.1199	3.1590	3.5595	3.5595	3.1590
C2	1.4416		1.4416	2.6865	1.3396	2.6865	3.5595	3.1590	2.1199	2.1199	3.1590	3.5595
C3	1.4416	1.4416		2.6865	2.6865	1.3396	3.1590	3.5595	3.5595	3.1590	2.1199	2.1199
C4	1.3396	2.6865	2.6865		3.7618	3.7618	1.0903	1.0903	3.9375	4.7460	4.7460	3.9375
C5	2.6865	1.3396	2.6865	3.7618		3.7618	4.7460	3.9375	1.0903	1.0903	3.9375	4.7460
C6	2.6865	2.6865	1.3396	3.7618	3.7618		3.9375	4.7460	4.7460	3.9375	1.0903	1.0903
H7	2.1199	3.5595	3.1590	1.0903	4.7460	3.9375		1.8663	5.0065	5.6716	5.0065	3.8053
H8	2.1199	3.1590	3.5595	1.0903	3.9375	4.7460	1.8663		3.8053	5.0065	5.6716	5.0065
H9	3.1590	2.1199	3.5595	3.9375	1.0903	4.7460	5.0065	3.8053		1.8663	5.0065	5.6716
H10	3.5595	2.1199	3.1590	4.7460	1.0903	3.9375	5.6716	5.0065	1.8663		3.8053	5.0065
H11	3.5595	3.1590	2.1199	4.7460	3.9375	1.0903	5.0065	5.6716	5.0065	3.8053		1.8663
H12	3.1590	3.5595	2.1199	3.9375	4.7460	1.0903	3.8053	5.0065	5.6716	5.0065	1.8663

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	121.141	C1	C4	H8	121.141
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.142
C2	C5	H10	121.141	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.141
C3	C6	H12	121.142	H7	C4	H8	117.717
H9	C5	H10	117.717	H11	C6	H12	117.717

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.374
2	C	0.374
3	C	0.374
4	C	-0.825
5	C	-0.825
6	C	-0.825
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226

<r²>	169.269
(<r²>)^1/2	13.010

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)