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	hartrees
Energy at 0K	-230.642816
Energy at 298.15K	-230.647778
HF Energy	-230.642816
Nuclear repulsion energy	191.190439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3292	2984	0.00
2	A₁'	2025	1836	0.00
3	A₁'	1594	1445	0.00
4	A₁'	839	760	0.00
5	A₁"	815	739	0.00
6	A₂'	3377	3061	0.00
7	A₂'	1200	1088	0.00
8	A₂'	551	500	0.00
9	A₂"	1049	951	145.99
10	A₂"	234	212	10.89
11	E'	3377	3061	7.85
11	E'	3377	3061	7.85
12	E'	3292	2984	14.29
12	E'	3292	2984	14.29
13	E'	1836	1664	2.47
13	E'	1836	1664	2.47
14	E'	1559	1413	18.99
14	E'	1559	1413	18.99
15	E'	1222	1108	10.74
15	E'	1222	1108	10.74
16	E'	853	773	19.89
16	E'	853	773	19.89
17	E'	243	221	0.14
17	E'	243	221	0.14
18	E"	1045	947	0.00
18	E"	1045	947	0.00
19	E"	849	770	0.00
19	E"	849	770	0.00
20	E"	378	343	0.00
20	E"	378	343	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.720	-0.416
C3	-0.720	-0.416
C4	0.000	2.144
C5	1.857	-1.072
C6	-1.857	-1.072
H7	-0.918	2.698
H8	0.918	2.698
H9	2.796	-0.554
H10	1.878	-2.145
H11	-1.878	-2.145
H12	-2.796	-0.554

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4404	1.4404	1.3121	2.6589	2.6589	2.0805	2.0805	3.1206	3.5190	3.5190	3.1206
C2	1.4404		1.4404	2.6589	1.3121	2.6589	3.5190	3.1206	2.0805	2.0805	3.1206	3.5190
C3	1.4404	1.4404		2.6589	2.6589	1.3121	3.1206	3.5190	3.5190	3.1206	2.0805	2.0805
C4	1.3121	2.6589	2.6589		3.7130	3.7130	1.0729	1.0729	3.8853	4.6814	4.6814	3.8853
C5	2.6589	1.3121	2.6589	3.7130		3.7130	4.6814	3.8853	1.0729	1.0729	3.8853	4.6814
C6	2.6589	2.6589	1.3121	3.7130	3.7130		3.8853	4.6814	4.6814	3.8853	1.0729	1.0729
H7	2.0805	3.5190	3.1206	1.0729	4.6814	3.8853		1.8367	4.9372	5.5923	4.9372	3.7556
H8	2.0805	3.1206	3.5190	1.0729	3.8853	4.6814	1.8367		3.7556	4.9372	5.5923	4.9372
H9	3.1206	2.0805	3.5190	3.8853	1.0729	4.6814	4.9372	3.7556		1.8367	4.9372	5.5923
H10	3.5190	2.0805	3.1206	4.6814	1.0729	3.8853	5.5923	4.9372	1.8367		3.7556	4.9372
H11	3.5190	3.1206	2.0805	4.6814	3.8853	1.0729	4.9372	5.5923	4.9372	3.7556		1.8367
H12	3.1206	3.5190	2.0805	3.8853	4.6814	1.0729	3.7556	4.9372	5.5923	4.9372	1.8367

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	121.136	C1	C4	H8	121.136
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.136
C2	C5	H10	121.136	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.136
C3	C6	H12	121.136	H7	C4	H8	117.729
H9	C5	H10	117.729	H11	C6	H12	117.729

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: HF/Def2TZVPP

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	-0.077
2	C	-0.077
3	C	-0.077
4	C	-0.081
5	C	-0.081
6	C	-0.081
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079

<r²>	165.618
(<r²>)^1/2	12.869

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)