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	hartrees
Energy at 0K	-232.096026
Energy at 298.15K	-232.100545
HF Energy	-232.096026
Nuclear repulsion energy	189.936768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3166	3022	0.00
2	A₁'	1920	1833	0.00
3	A₁'	1485	1417	0.00
4	A₁'	809	772	0.00
5	A₁"	754	719	0.00
6	A₂'	3255	3107	0.00
7	A₂'	1111	1060	0.00
8	A₂'	507	484	0.00
9	A₂"	901	860	144.15
10	A₂"	215	205	8.66
11	E'	3256	3107	10.49
11	E'	3256	3107	10.49
12	E'	3166	3021	17.08
12	E'	3166	3021	17.08
13	E'	1709	1631	2.52
13	E'	1709	1631	2.52
14	E'	1451	1385	11.79
14	E'	1451	1385	11.79
15	E'	1139	1087	5.17
15	E'	1139	1087	5.17
16	E'	810	773	6.06
16	E'	810	773	6.06
17	E'	225	215	0.00
17	E'	225	215	0.00
18	E"	895	854	0.00
18	E"	895	854	0.00
19	E"	773	737	0.00
19	E"	773	737	0.00
20	E"	338	323	0.00
20	E"	338	323	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.830
C2	0.719	-0.415
C3	-0.719	-0.415
C4	0.000	2.159
C5	1.870	-1.080
C6	-1.870	-1.080
H7	-0.927	2.721
H8	0.927	2.721
H9	2.820	-0.558
H10	1.894	-2.163
H11	-1.894	-2.163
H12	-2.820	-0.558

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4385	1.4385	1.3288	2.6731	2.6731	2.1058	2.1058	3.1436	3.5423	3.5423	3.1436
C2	1.4385		1.4385	2.6731	1.3288	2.6731	3.5423	3.1436	2.1058	2.1058	3.1436	3.5423
C3	1.4385	1.4385		2.6731	2.6731	1.3288	3.1436	3.5423	3.5423	3.1436	2.1058	2.1058
C4	1.3288	2.6731	2.6731		3.7401	3.7401	1.0839	1.0839	3.9164	4.7191	4.7191	3.9164
C5	2.6731	1.3288	2.6731	3.7401		3.7401	4.7191	3.9164	1.0839	1.0839	3.9164	4.7191
C6	2.6731	2.6731	1.3288	3.7401	3.7401		3.9164	4.7191	4.7191	3.9164	1.0839	1.0839
H7	2.1058	3.5423	3.1436	1.0839	4.7191	3.9164		1.8533	4.9795	5.6404	4.9795	3.7871
H8	2.1058	3.1436	3.5423	1.0839	3.9164	4.7191	1.8533		3.7871	4.9795	5.6404	4.9795
H9	3.1436	2.1058	3.5423	3.9164	1.0839	4.7191	4.9795	3.7871		1.8533	4.9795	5.6404
H10	3.5423	2.1058	3.1436	4.7191	1.0839	3.9164	5.6404	4.9795	1.8533		3.7871	4.9795
H11	3.5423	3.1436	2.1058	4.7191	3.9164	1.0839	4.9795	5.6404	4.9795	3.7871		1.8533
H12	3.1436	3.5423	2.1058	3.9164	4.7191	1.0839	3.7871	4.9795	5.6404	4.9795	1.8533

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	121.243	C1	C4	H8	121.243
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.243
C2	C5	H10	121.243	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.243
C3	C6	H12	121.243	H7	C4	H8	117.515
H9	C5	H10	117.515	H11	C6	H12	117.515

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: mPW1PW91/6-311G*

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	0.057
2	C	0.057
3	C	0.057
4	C	-0.515
5	C	-0.515
6	C	-0.515
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.229
11	H	0.229
12	H	0.229

<r²>	167.161
(<r²>)^1/2	12.929

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)