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	hartrees
Energy at 0K	-230.781102
Energy at 298.15K	-230.785447
HF Energy	-230.781102
Nuclear repulsion energy	189.318704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3090	3043	0.00
2	A₁'	1893	1864	0.00
3	A₁'	1406	1385	0.00
4	A₁'	804	792	0.00
5	A₁"	714	704	0.00
6	A₂'	3185	3137	0.00
7	A₂'	1054	1038	0.00
8	A₂'	493	486	0.00
9	A₂"	853	840	157.30
10	A₂"	215	211	8.69
11	E'	3185	3137	2.54
11	E'	3185	3137	2.54
12	E'	3090	3043	3.44
12	E'	3090	3043	3.44
13	E'	1668	1643	0.72
13	E'	1668	1643	0.72
14	E'	1376	1356	12.29
14	E'	1376	1356	12.29
15	E'	1087	1071	3.65
15	E'	1087	1071	3.65
16	E'	795	783	3.04
16	E'	795	783	3.04
17	E'	213	210	0.01
17	E'	213	210	0.01
18	E"	851	838	0.00
18	E"	851	838	0.00
19	E"	743	732	0.00
19	E"	743	732	0.00
20	E"	334	329	0.00
20	E"	334	329	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.828
C2	0.717	-0.414
C3	-0.717	-0.414
C4	0.000	2.166
C5	1.876	-1.083
C6	-1.876	-1.083
H7	-0.938	2.731
H8	0.938	2.731
H9	2.834	-0.553
H10	1.896	-2.178
H11	-1.896	-2.178
H12	-2.834	-0.553

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4348	1.4348	1.3374	2.6779	2.6779	2.1210	2.1210	3.1527	3.5540	3.5540	3.1527
C2	1.4348		1.4348	2.6779	1.3374	2.6779	3.5540	3.1527	2.1210	2.1210	3.1527	3.5540
C3	1.4348	1.4348		2.6779	2.6779	1.3374	3.1527	3.5540	3.5540	3.1527	2.1210	2.1210
C4	1.3374	2.6779	2.6779		3.7512	3.7512	1.0949	1.0949	3.9273	4.7392	4.7392	3.9273
C5	2.6779	1.3374	2.6779	3.7512		3.7512	4.7392	3.9273	1.0949	1.0949	3.9273	4.7392
C6	2.6779	2.6779	1.3374	3.7512	3.7512		3.9273	4.7392	4.7392	3.9273	1.0949	1.0949
H7	2.1210	3.5540	3.1527	1.0949	4.7392	3.9273		1.8758	5.0010	5.6677	5.0010	3.7920
H8	2.1210	3.1527	3.5540	1.0949	3.9273	4.7392	1.8758		3.7920	5.0010	5.6677	5.0010
H9	3.1527	2.1210	3.5540	3.9273	1.0949	4.7392	5.0010	3.7920		1.8758	5.0010	5.6677
H10	3.5540	2.1210	3.1527	4.7392	1.0949	3.9273	5.6677	5.0010	1.8758		3.7920	5.0010
H11	3.5540	3.1527	2.1210	4.7392	3.9273	1.0949	5.0010	5.6677	5.0010	3.7920		1.8758
H12	3.1527	3.5540	2.1210	3.9273	4.7392	1.0949	3.7920	5.0010	5.6677	5.0010	1.8758

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	121.067	C1	C4	H8	121.067
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.067
C2	C5	H10	121.067	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.067
C3	C6	H12	121.067	H7	C4	H8	117.867
H9	C5	H10	117.867	H11	C6	H12	117.867

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: LSDA/6-31+G**

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	0.065
2	C	0.065
3	C	0.065
4	C	-0.412
5	C	-0.412
6	C	-0.412
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174

<r²>	168.459
(<r²>)^1/2	12.979

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)