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	hartrees
Energy at 0K	-232.037386
Energy at 298.15K	-232.041895
HF Energy	-232.037386
Nuclear repulsion energy	188.855238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3044	0.00
2	A₁'	1916	1849	0.00
3	A₁'	1451	1400	0.00
4	A₁'	808	779	0.00
5	A₁"	741	715	0.00
6	A₂'	3256	3142	0.00
7	A₂'	1088	1049	0.00
8	A₂'	501	484	0.00
9	A₂"	894	863	109.78
10	A₂"	216	209	6.05
11	E'	3257	3143	4.99
11	E'	3257	3143	4.99
12	E'	3155	3044	8.24
12	E'	3155	3044	8.24
13	E'	1701	1642	2.45
13	E'	1701	1642	2.45
14	E'	1420	1371	9.36
14	E'	1420	1371	9.35
15	E'	1118	1079	4.37
15	E'	1118	1079	4.37
16	E'	804	776	5.37
16	E'	804	776	5.37
17	E'	222	215	0.00
17	E'	222	215	0.00
18	E"	889	858	0.00
18	E"	889	858	0.00
19	E"	765	738	0.00
19	E"	765	738	0.00
20	E"	343	331	0.00
20	E"	343	331	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.723	-0.417
C3	-0.723	-0.417
C4	0.000	2.172
C5	1.881	-1.086
C6	-1.881	-1.086
H7	-0.936	2.735
H8	0.936	2.735
H9	2.836	-0.557
H10	1.900	-2.178
H11	-1.900	-2.178
H12	-2.836	-0.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4453	1.4453	1.3371	2.6878	2.6878	2.1181	2.1181	3.1590	3.5615	3.5615	3.1590
C2	1.4453		1.4453	2.6878	1.3371	2.6878	3.5615	3.1590	2.1181	2.1181	3.1590	3.5615
C3	1.4453	1.4453		2.6878	2.6878	1.3371	3.1590	3.5615	3.5615	3.1590	2.1181	2.1181
C4	1.3371	2.6878	2.6878		3.7613	3.7613	1.0922	1.0922	3.9354	4.7464	4.7464	3.9354
C5	2.6878	1.3371	2.6878	3.7613		3.7613	4.7464	3.9354	1.0922	1.0922	3.9354	4.7464
C6	2.6878	2.6878	1.3371	3.7613	3.7613		3.9354	4.7464	4.7464	3.9354	1.0922	1.0922
H7	2.1181	3.5615	3.1590	1.0922	4.7464	3.9354		1.8720	5.0061	5.6723	5.0061	3.8003
H8	2.1181	3.1590	3.5615	1.0922	3.9354	4.7464	1.8720		3.8003	5.0061	5.6723	5.0061
H9	3.1590	2.1181	3.5615	3.9354	1.0922	4.7464	5.0061	3.8003		1.8720	5.0061	5.6723
H10	3.5615	2.1181	3.1590	4.7464	1.0922	3.9354	5.6723	5.0061	1.8720		3.8003	5.0061
H11	3.5615	3.1590	2.1181	4.7464	3.9354	1.0922	5.0061	5.6723	5.0061	3.8003		1.8720
H12	3.1590	3.5615	2.1181	3.9354	4.7464	1.0922	3.8003	5.0061	5.6723	5.0061	1.8720

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	121.025	C1	C4	H8	121.025
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.025
C2	C5	H10	121.025	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.025
C3	C6	H12	121.025	H7	C4	H8	117.951
H9	C5	H10	117.951	H11	C6	H12	117.951

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3PW91/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	-0.051
2	C	-0.051
3	C	-0.051
4	C	-0.052
5	C	-0.052
6	C	-0.052
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.052
12	H	0.052

<r²>	168.718
(<r²>)^1/2	12.989

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)