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	hartrees
Energy at 0K	-229.835946
Energy at 298.15K	-229.840275
HF Energy	-229.254682
Nuclear repulsion energy	187.104147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3118	3022	0.00
2	A₁'	1849	1792	0.00
3	A₁'	1531	1484	0.00
4	A₁'	737	714	0.00
5	A₁"	756	733	0.00
6	A₂'	3195	3096	0.00
7	A₂'	1133	1098	0.00
8	A₂'	519	503	0.00
9	A₂"	917	889	130.20
10	A₂"	190	184	7.84
11	E'	3195	3097	12.16
11	E'	3195	3097	12.16
12	E'	3117	3021	11.01
12	E'	3117	3021	11.01
13	E'	1675	1623	6.68
13	E'	1675	1623	6.68
14	E'	1494	1448	8.90
14	E'	1494	1448	8.90
15	E'	1160	1124	10.45
15	E'	1160	1124	10.45
16	E'	748	725	10.03
16	E'	748	725	10.03
17	E'	227	220	0.18
17	E'	227	220	0.18
18	E"	909	881	0.00
18	E"	909	881	0.00
19	E"	756	733	0.00
19	E"	756	733	0.00
20	E"	289	280	0.00
20	E"	289	280	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.854
C2	0.740	-0.427
C3	-0.740	-0.427
C4	0.000	2.191
C5	1.898	-1.096
C6	-1.898	-1.096
H7	-0.929	2.762
H8	0.929	2.762
H9	2.856	-0.576
H10	1.927	-2.185
H11	-1.927	-2.185
H12	-2.856	-0.576

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4799	1.4799	1.3367	2.7208	2.7208	2.1214	2.1214	3.1945	3.5992	3.5992	3.1945
C2	1.4799		1.4799	2.7208	1.3367	2.7208	3.5992	3.1945	2.1214	2.1214	3.1945	3.5992
C3	1.4799	1.4799		2.7208	2.7208	1.3367	3.1945	3.5992	3.5992	3.1945	2.1214	2.1214
C4	1.3367	2.7208	2.7208		3.7950	3.7950	1.0902	1.0902	3.9770	4.7819	4.7819	3.9770
C5	2.7208	1.3367	2.7208	3.7950		3.7950	4.7819	3.9770	1.0902	1.0902	3.9770	4.7819
C6	2.7208	2.7208	1.3367	3.7950	3.7950		3.9770	4.7819	4.7819	3.9770	1.0902	1.0902
H7	2.1214	3.5992	3.1945	1.0902	4.7819	3.9770		1.8578	5.0467	5.7123	5.0467	3.8544
H8	2.1214	3.1945	3.5992	1.0902	3.9770	4.7819	1.8578		3.8544	5.0467	5.7123	5.0467
H9	3.1945	2.1214	3.5992	3.9770	1.0902	4.7819	5.0467	3.8544		1.8578	5.0467	5.7123
H10	3.5992	2.1214	3.1945	4.7819	1.0902	3.9770	5.7123	5.0467	1.8578		3.8544	5.0467
H11	3.5992	3.1945	2.1214	4.7819	3.9770	1.0902	5.0467	5.7123	5.0467	3.8544		1.8578
H12	3.1945	3.5992	2.1214	3.9770	4.7819	1.0902	3.8544	5.0467	5.7123	5.0467	1.8578

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	121.561	C1	C4	H8	121.561
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.561
C2	C5	H10	121.561	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.561
C3	C6	H12	121.561	H7	C4	H8	116.879
H9	C5	H10	116.879	H11	C6	H12	116.879

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD/3-21G

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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)