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	hartrees
Energy at 0K	-232.041121
Energy at 298.15K	-232.045634
HF Energy	-232.041121
Nuclear repulsion energy	190.174835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3167	3036	0.00
2	A₁'	1927	1848	0.00
3	A₁'	1483	1421	0.00
4	A₁'	811	777	0.00
5	A₁"	754	722	0.00
6	A₂'	3257	3122	0.00
7	A₂'	1108	1062	0.00
8	A₂'	505	484	0.00
9	A₂"	901	864	139.92
10	A₂"	214	205	8.14
11	E'	3257	3122	11.41
11	E'	3257	3122	11.41
12	E'	3167	3036	16.30
12	E'	3167	3036	16.30
13	E'	1714	1643	3.18
13	E'	1714	1643	3.18
14	E'	1450	1390	10.84
14	E'	1450	1390	10.85
15	E'	1137	1090	4.87
15	E'	1137	1090	4.87
16	E'	812	779	5.82
16	E'	812	779	5.82
17	E'	224	215	0.00
17	E'	224	215	0.00
18	E"	896	859	0.00
18	E"	896	859	0.00
19	E"	772	740	0.00
19	E"	772	740	0.00
20	E"	337	323	0.00
20	E"	337	323	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.829
C2	0.718	-0.415
C3	-0.718	-0.415
C4	0.000	2.157
C5	1.868	-1.078
C6	-1.868	-1.078
H7	-0.925	2.718
H8	0.925	2.718
H9	2.817	-0.558
H10	1.891	-2.161
H11	-1.891	-2.161
H12	-2.817	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4366	1.4366	1.3271	2.6697	2.6697	2.1034	2.1034	3.1398	3.5380	3.5380	3.1398
C2	1.4366		1.4366	2.6697	1.3271	2.6697	3.5380	3.1398	2.1034	2.1034	3.1398	3.5380
C3	1.4366	1.4366		2.6697	2.6697	1.3271	3.1398	3.5380	3.5380	3.1398	2.1034	2.1034
C4	1.3271	2.6697	2.6697		3.7353	3.7353	1.0826	1.0826	3.9117	4.7133	4.7133	3.9117
C5	2.6697	1.3271	2.6697	3.7353		3.7353	4.7133	3.9117	1.0826	1.0826	3.9117	4.7133
C6	2.6697	2.6697	1.3271	3.7353	3.7353		3.9117	4.7133	4.7133	3.9117	1.0826	1.0826
H7	2.1034	3.5380	3.1398	1.0826	4.7133	3.9117		1.8510	4.9736	5.6337	4.9736	3.7827
H8	2.1034	3.1398	3.5380	1.0826	3.9117	4.7133	1.8510		3.7827	4.9736	5.6337	4.9736
H9	3.1398	2.1034	3.5380	3.9117	1.0826	4.7133	4.9736	3.7827		1.8510	4.9736	5.6337
H10	3.5380	2.1034	3.1398	4.7133	1.0826	3.9117	5.6337	4.9736	1.8510		3.7827	4.9736
H11	3.5380	3.1398	2.1034	4.7133	3.9117	1.0826	4.9736	5.6337	4.9736	3.7827		1.8510
H12	3.1398	3.5380	2.1034	3.9117	4.7133	1.0826	3.7827	4.9736	5.6337	4.9736	1.8510

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	121.255	C1	C4	H8	121.255
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.255
C2	C5	H10	121.255	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.255
C3	C6	H12	121.255	H7	C4	H8	117.490
H9	C5	H10	117.490	H11	C6	H12	117.490

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B1B95/6-311G*

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	0.059
2	C	0.059
3	C	0.059
4	C	-0.511
5	C	-0.511
6	C	-0.511
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>	166.800
(<r²>)^1/2	12.915

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)