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	hartrees
Energy at 0K	-231.824625
Energy at 298.15K	-231.829181
HF Energy	-231.824625
Nuclear repulsion energy	189.515477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3191	3041	0.00
2	A₁'	1933	1843	0.00
3	A₁'	1495	1425	0.00
4	A₁'	817	779	0.00
5	A₁"	755	720	0.00
6	A₂'	3279	3125	0.00
7	A₂'	1108	1056	0.00
8	A₂'	507	483	0.00
9	A₂"	903	861	140.64
10	A₂"	218	208	4.68
11	E'	3280	3126	7.14
11	E'	3280	3126	7.14
12	E'	3190	3041	9.89
12	E'	3190	3041	9.89
13	E'	1724	1643	4.26
13	E'	1724	1643	4.26
14	E'	1461	1392	9.04
14	E'	1461	1392	9.04
15	E'	1141	1087	5.20
15	E'	1141	1087	5.20
16	E'	819	781	5.19
16	E'	819	781	5.19
17	E'	224	213	0.00
17	E'	224	213	0.00
18	E"	899	856	0.00
18	E"	899	856	0.00
19	E"	777	740	0.00
19	E"	777	740	0.00
20	E"	351	335	0.00
20	E"	351	335	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	2.164
C5	1.874	-1.082
C6	-1.874	-1.082
H7	-0.929	2.728
H8	0.929	2.728
H9	2.827	-0.559
H10	1.898	-2.168
H11	-1.898	-2.168
H12	-2.827	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4405	1.4405	1.3328	2.6789	2.6789	2.1113	2.1113	3.1504	3.5498	3.5498	3.1504
C2	1.4405		1.4405	2.6789	1.3328	2.6789	3.5498	3.1504	2.1113	2.1113	3.1504	3.5498
C3	1.4405	1.4405		2.6789	2.6789	1.3328	3.1504	3.5498	3.5498	3.1504	2.1113	2.1113
C4	1.3328	2.6789	2.6789		3.7489	3.7489	1.0862	1.0862	3.9255	4.7300	4.7300	3.9255
C5	2.6789	1.3328	2.6789	3.7489		3.7489	4.7300	3.9255	1.0862	1.0862	3.9255	4.7300
C6	2.6789	2.6789	1.3328	3.7489	3.7489		3.9255	4.7300	4.7300	3.9255	1.0862	1.0862
H7	2.1113	3.5498	3.1504	1.0862	4.7300	3.9255		1.8576	4.9908	5.6532	4.9908	3.7957
H8	2.1113	3.1504	3.5498	1.0862	3.9255	4.7300	1.8576		3.7957	4.9908	5.6532	4.9908
H9	3.1504	2.1113	3.5498	3.9255	1.0862	4.7300	4.9908	3.7957		1.8576	4.9908	5.6532
H10	3.5498	2.1113	3.1504	4.7300	1.0862	3.9255	5.6532	4.9908	1.8576		3.7957	4.9908
H11	3.5498	3.1504	2.1113	4.7300	3.9255	1.0862	4.9908	5.6532	4.9908	3.7957		1.8576
H12	3.1504	3.5498	2.1113	3.9255	4.7300	1.0862	3.7957	4.9908	5.6532	4.9908	1.8576

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	121.235	C1	C4	H8	121.235
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.235
C2	C5	H10	121.235	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.235
C3	C6	H12	121.235	H7	C4	H8	117.531
H9	C5	H10	117.531	H11	C6	H12	117.531

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: PBE1PBE/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	0.127
2	C	0.127
3	C	0.127
4	C	-0.497
5	C	-0.497
6	C	-0.497
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185

<r²>	167.513
(<r²>)^1/2	12.943

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)