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	hartrees
Energy at 0K	-232.125606
Energy at 298.15K	-232.130131
HF Energy	-232.125606
Nuclear repulsion energy	188.617441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3141	3047	0.00
2	A₁'	1895	1838	0.00
3	A₁'	1458	1414	0.00
4	A₁'	801	777	0.00
5	A₁"	740	718	0.00
6	A₂'	3238	3141	0.00
7	A₂'	1094	1062	0.00
8	A₂'	503	488	0.00
9	A₂"	898	871	99.17
10	A₂"	218	212	5.06
11	E'	3239	3141	7.36
11	E'	3239	3141	7.35
12	E'	3141	3047	9.25
12	E'	3141	3047	9.25
13	E'	1688	1638	2.56
13	E'	1688	1638	2.56
14	E'	1426	1383	8.12
14	E'	1426	1383	8.13
15	E'	1121	1088	4.00
15	E'	1121	1088	4.00
16	E'	797	773	6.20
16	E'	797	773	6.20
17	E'	222	215	0.00
17	E'	222	215	0.00
18	E"	893	866	0.00
18	E"	893	866	0.00
19	E"	766	743	0.00
19	E"	766	743	0.00
20	E"	350	339	0.00
20	E"	350	339	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.836
C2	0.724	-0.418
C3	-0.724	-0.418
C4	0.000	2.174
C5	1.883	-1.087
C6	-1.883	-1.087
H7	-0.936	2.738
H8	0.936	2.738
H9	2.839	-0.558
H10	1.903	-2.179
H11	-1.903	-2.179
H12	-2.839	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4484	1.4484	1.3383	2.6918	2.6918	2.1194	2.1194	3.1629	3.5659	3.5659	3.1629
C2	1.4484		1.4484	2.6918	1.3383	2.6918	3.5659	3.1629	2.1194	2.1194	3.1629	3.5659
C3	1.4484	1.4484		2.6918	2.6918	1.3383	3.1629	3.5659	3.5659	3.1629	2.1194	2.1194
C4	1.3383	2.6918	2.6918		3.7663	3.7663	1.0923	1.0923	3.9405	4.7516	4.7516	3.9405
C5	2.6918	1.3383	2.6918	3.7663		3.7663	4.7516	3.9405	1.0923	1.0923	3.9405	4.7516
C6	2.6918	2.6918	1.3383	3.7663	3.7663		3.9405	4.7516	4.7516	3.9405	1.0923	1.0923
H7	2.1194	3.5659	3.1629	1.0923	4.7516	3.9405		1.8718	5.0113	5.6778	5.0113	3.8060
H8	2.1194	3.1629	3.5659	1.0923	3.9405	4.7516	1.8718		3.8060	5.0113	5.6778	5.0113
H9	3.1629	2.1194	3.5659	3.9405	1.0923	4.7516	5.0113	3.8060		1.8718	5.0113	5.6778
H10	3.5659	2.1194	3.1629	4.7516	1.0923	3.9405	5.6778	5.0113	1.8718		3.8060	5.0113
H11	3.5659	3.1629	2.1194	4.7516	3.9405	1.0923	5.0113	5.6778	5.0113	3.8060		1.8718
H12	3.1629	3.5659	2.1194	3.9405	4.7516	1.0923	3.8060	5.0113	5.6778	5.0113	1.8718

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	121.040	C1	C4	H8	121.040
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.040
C2	C5	H10	121.040	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.040
C3	C6	H12	121.040	H7	C4	H8	117.920
H9	C5	H10	117.920	H11	C6	H12	117.920

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3LYP/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	-0.061
2	C	-0.061
3	C	-0.061
4	C	0.013
5	C	0.013
6	C	0.013
7	H	0.024
8	H	0.024
9	H	0.024
10	H	0.024
11	H	0.024
12	H	0.024

<r²>	169.355
(<r²>)^1/2	13.014

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)