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	hartrees
Energy at 0K	-232.014327
Energy at 298.15K	-232.018867
HF Energy	-232.014327
Nuclear repulsion energy	189.720371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3185	3047	0.00
2	A₁'	1925	1841	0.00
3	A₁'	1478	1414	0.00
4	A₁'	815	779	0.00
5	A₁"	746	713	0.00
6	A₂'	3279	3137	0.00
7	A₂'	1100	1053	0.00
8	A₂'	508	486	0.00
9	A₂"	912	872	151.66
10	A₂"	216	207	8.55
11	E'	3279	3137	6.64
11	E'	3279	3137	6.64
12	E'	3185	3047	9.46
12	E'	3185	3047	9.46
13	E'	1715	1641	1.69
13	E'	1715	1641	1.69
14	E'	1445	1383	10.09
14	E'	1445	1383	10.09
15	E'	1132	1083	5.47
15	E'	1132	1083	5.47
16	E'	816	781	6.66
16	E'	816	781	6.66
17	E'	224	215	0.00
17	E'	224	215	0.00
18	E"	908	868	0.00
18	E"	908	868	0.00
19	E"	771	738	0.00
19	E"	771	738	0.00
20	E"	345	330	0.00
20	E"	345	330	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.831
C2	0.719	-0.415
C3	-0.719	-0.415
C4	0.000	2.163
C5	1.873	-1.082
C6	-1.873	-1.082
H7	-0.928	2.723
H8	0.928	2.723
H9	2.822	-0.558
H10	1.894	-2.165
H11	-1.894	-2.165
H12	-2.822	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4385	1.4385	1.3325	2.6767	2.6767	2.1072	2.1072	3.1447	3.5438	3.5438	3.1447
C2	1.4385		1.4385	2.6767	1.3325	2.6767	3.5438	3.1447	2.1072	2.1072	3.1447	3.5438
C3	1.4385	1.4385		2.6767	2.6767	1.3325	3.1447	3.5438	3.5438	3.1447	2.1072	2.1072
C4	1.3325	2.6767	2.6767		3.7464	3.7464	1.0834	1.0834	3.9197	4.7240	4.7240	3.9197
C5	2.6767	1.3325	2.6767	3.7464		3.7464	4.7240	3.9197	1.0834	1.0834	3.9197	4.7240
C6	2.6767	2.6767	1.3325	3.7464	3.7464		3.9197	4.7240	4.7240	3.9197	1.0834	1.0834
H7	2.1072	3.5438	3.1447	1.0834	4.7240	3.9197		1.8556	4.9818	5.6433	4.9818	3.7878
H8	2.1072	3.1447	3.5438	1.0834	3.9197	4.7240	1.8556		3.7878	4.9818	5.6433	4.9818
H9	3.1447	2.1072	3.5438	3.9197	1.0834	4.7240	4.9818	3.7878		1.8556	4.9818	5.6433
H10	3.5438	2.1072	3.1447	4.7240	1.0834	3.9197	5.6433	4.9818	1.8556		3.7878	4.9818
H11	3.5438	3.1447	2.1072	4.7240	3.9197	1.0834	4.9818	5.6433	4.9818	3.7878		1.8556
H12	3.1447	3.5438	2.1072	3.9197	4.7240	1.0834	3.7878	4.9818	5.6433	4.9818	1.8556

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	121.093	C1	C4	H8	121.093
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.093
C2	C5	H10	121.093	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.093
C3	C6	H12	121.093	H7	C4	H8	117.815
H9	C5	H10	117.815	H11	C6	H12	117.815

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B1B95/6-31+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	0.021
2	C	0.021
3	C	0.021
4	C	-0.338
5	C	-0.338
6	C	-0.338
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158

<r²>	167.759
(<r²>)^1/2	12.952

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)