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	hartrees
Energy at 0K	-231.860244
Energy at 298.15K	-231.864780
HF Energy	-231.860244
Nuclear repulsion energy	189.090371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3170	3049	0.00
2	A₁'	1933	1859	0.00
3	A₁'	1453	1397	0.00
4	A₁'	814	783	0.00
5	A₁"	745	717	0.00
6	A₂'	3273	3148	0.00
7	A₂'	1090	1049	0.00
8	A₂'	503	484	0.00
9	A₂"	901	866	110.19
10	A₂"	217	209	6.16
11	E'	3273	3148	4.43
11	E'	3273	3148	4.43
12	E'	3170	3049	6.97
12	E'	3170	3049	6.97
13	E'	1716	1650	2.90
13	E'	1716	1650	2.90
14	E'	1423	1369	10.11
14	E'	1423	1369	10.11
15	E'	1122	1079	4.47
15	E'	1122	1079	4.47
16	E'	811	780	5.37
16	E'	811	780	5.37
17	E'	222	214	0.00
17	E'	222	214	0.00
18	E"	896	862	0.00
18	E"	896	862	0.00
19	E"	770	741	0.00
19	E"	770	741	0.00
20	E"	345	332	0.00
20	E"	345	332	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	-0.936	2.731
H8	0.936	2.731
H9	2.833	-0.555
H10	1.897	-2.176
H11	-1.897	-2.176
H12	-2.833	-0.555

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4432	1.4432	1.3355	2.6842	2.6842	2.1157	2.1157	3.1545	3.5571	3.5571	3.1545
C2	1.4432		1.4432	2.6842	1.3355	2.6842	3.5571	3.1545	2.1157	2.1157	3.1545	3.5571
C3	1.4432	1.4432		2.6842	2.6842	1.3355	3.1545	3.5571	3.5571	3.1545	2.1157	2.1157
C4	1.3355	2.6842	2.6842		3.7563	3.7563	1.0917	1.0917	3.9296	4.7406	4.7406	3.9296
C5	2.6842	1.3355	2.6842	3.7563		3.7563	4.7406	3.9296	1.0917	1.0917	3.9296	4.7406
C6	2.6842	2.6842	1.3355	3.7563	3.7563		3.9296	4.7406	4.7406	3.9296	1.0917	1.0917
H7	2.1157	3.5571	3.1545	1.0917	4.7406	3.9296		1.8720	4.9997	5.6656	4.9997	3.7936
H8	2.1157	3.1545	3.5571	1.0917	3.9296	4.7406	1.8720		3.7936	4.9997	5.6656	4.9997
H9	3.1545	2.1157	3.5571	3.9296	1.0917	4.7406	4.9997	3.7936		1.8720	4.9997	5.6656
H10	3.5571	2.1157	3.1545	4.7406	1.0917	3.9296	5.6656	4.9997	1.8720		3.7936	4.9997
H11	3.5571	3.1545	2.1157	4.7406	3.9296	1.0917	4.9997	5.6656	4.9997	3.7936		1.8720
H12	3.1545	3.5571	2.1157	3.9296	4.7406	1.0917	3.7936	4.9997	5.6656	4.9997	1.8720

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	120.977	C1	C4	H8	120.977
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.977
C2	C5	H10	120.977	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.977
C3	C6	H12	120.977	H7	C4	H8	118.045
H9	C5	H10	118.045	H11	C6	H12	118.045

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/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	-0.058
2	C	-0.058
3	C	-0.058
4	C	-0.045
5	C	-0.045
6	C	-0.045
7	H	0.051
8	H	0.051
9	H	0.051
10	H	0.051
11	H	0.051
12	H	0.051

<r²>	168.375
(<r²>)^1/2	12.976

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)