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	hartrees
Energy at 0K	-231.834136
Energy at 298.15K	-231.838628
HF Energy	-231.580533
Nuclear repulsion energy	189.090585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3192	3030	0.00
2	A₁'	1900	1804	0.00
3	A₁'	1512	1435	0.00
4	A₁'	804	763	0.00
5	A₁"	756	717	0.00
6	A₂'	3279	3112	0.00
7	A₂'	1115	1059	0.00
8	A₂'	509	483	0.00
9	A₂"	890	845	124.99
10	A₂"	214	203	3.95
11	E'	3279	3113	9.43
11	E'	3279	3113	9.44
12	E'	3192	3029	10.67
12	E'	3192	3029	10.67
13	E'	1697	1611	5.98
13	E'	1697	1611	5.98
14	E'	1474	1400	7.61
14	E'	1474	1400	7.61
15	E'	1146	1088	4.30
15	E'	1146	1088	4.30
16	E'	809	768	6.01
16	E'	809	768	6.01
17	E'	224	212	0.00
17	E'	224	212	0.00
18	E"	884	839	0.00
18	E"	884	839	0.00
19	E"	771	731	0.00
19	E"	771	731	0.00
20	E"	346	328	0.00
20	E"	346	328	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.834
C2	0.722	-0.417
C3	-0.722	-0.417
C4	0.000	2.170
C5	1.880	-1.085
C6	-1.880	-1.085
H7	-0.927	2.733
H8	0.927	2.733
H9	2.831	-0.564
H10	1.904	-2.170
H11	-1.904	-2.170
H12	-2.831	-0.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4446	1.4446	1.3364	2.6864	2.6864	2.1136	2.1136	3.1571	3.5562	3.5562	3.1571
C2	1.4446		1.4446	2.6864	1.3364	2.6864	3.5562	3.1571	2.1136	2.1136	3.1571	3.5562
C3	1.4446	1.4446		2.6864	2.6864	1.3364	3.1571	3.5562	3.5562	3.1571	2.1136	2.1136
C4	1.3364	2.6864	2.6864		3.7594	3.7594	1.0847	1.0847	3.9357	4.7393	4.7393	3.9357
C5	2.6864	1.3364	2.6864	3.7594		3.7594	4.7393	3.9357	1.0847	1.0847	3.9357	4.7393
C6	2.6864	2.6864	1.3364	3.7594	3.7594		3.9357	4.7393	4.7393	3.9357	1.0847	1.0847
H7	2.1136	3.5562	3.1571	1.0847	4.7393	3.9357		1.8544	4.9994	5.6617	4.9994	3.8073
H8	2.1136	3.1571	3.5562	1.0847	3.9357	4.7393	1.8544		3.8073	4.9994	5.6617	4.9994
H9	3.1571	2.1136	3.5562	3.9357	1.0847	4.7393	4.9994	3.8073		1.8544	4.9994	5.6617
H10	3.5562	2.1136	3.1571	4.7393	1.0847	3.9357	5.6617	4.9994	1.8544		3.8073	4.9994
H11	3.5562	3.1571	2.1136	4.7393	3.9357	1.0847	4.9994	5.6617	4.9994	3.8073		1.8544
H12	3.1571	3.5562	2.1136	3.9357	4.7393	1.0847	3.8073	4.9994	5.6617	4.9994	1.8544

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	121.264	C1	C4	H8	121.264
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.264
C2	C5	H10	121.264	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.264
C3	C6	H12	121.264	H7	C4	H8	117.471
H9	C5	H10	117.471	H11	C6	H12	117.471

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B2PLYP/6-31G*

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	0.116
2	C	0.116
3	C	0.116
4	C	-0.443
5	C	-0.443
6	C	-0.443
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164

<r²>	168.483
(<r²>)^1/2	12.980

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)