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	hartrees
Energy at 0K	-232.216320
Energy at 298.15K	-232.220831
HF Energy	-232.216320
Nuclear repulsion energy	189.718094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3134	3025	0.00
2	A₁'	1867	1802	0.00
3	A₁'	1486	1434	0.00
4	A₁'	796	768	0.00
5	A₁"	737	711	0.00
6	A₂'	3219	3107	0.00
7	A₂'	1105	1067	0.00
8	A₂'	504	486	0.00
9	A₂"	905	873	122.04
10	A₂"	215	207	8.46
11	E'	3219	3107	8.09
11	E'	3219	3107	8.09
12	E'	3133	3024	13.26
12	E'	3133	3024	13.26
13	E'	1668	1610	1.23
13	E'	1668	1610	1.23
14	E'	1451	1400	8.55
14	E'	1451	1400	8.54
15	E'	1132	1093	2.74
15	E'	1132	1093	2.74
16	E'	804	776	7.22
16	E'	804	776	7.22
17	E'	224	216	0.01
17	E'	224	216	0.01
18	E"	899	867	0.00
18	E"	899	867	0.00
19	E"	760	734	0.00
19	E"	760	734	0.00
20	E"	333	322	0.00
20	E"	333	322	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	2.163
C5	1.873	-1.082
C6	-1.873	-1.082
H7	-0.927	2.724
H8	0.927	2.724
H9	2.822	-0.559
H10	1.895	-2.165
H11	-1.895	-2.165
H12	-2.822	-0.559

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4381	1.4381	1.3328	2.6766	2.6766	2.1082	2.1082	3.1458	3.5442	3.5442	3.1458
C2	1.4381		1.4381	2.6766	1.3328	2.6766	3.5442	3.1458	2.1082	2.1082	3.1458	3.5442
C3	1.4381	1.4381		2.6766	2.6766	1.3328	3.1458	3.5442	3.5442	3.1458	2.1082	2.1082
C4	1.3328	2.6766	2.6766		3.7466	3.7466	1.0832	1.0832	3.9213	4.7245	4.7245	3.9213
C5	2.6766	1.3328	2.6766	3.7466		3.7466	4.7245	3.9213	1.0832	1.0832	3.9213	4.7245
C6	2.6766	2.6766	1.3328	3.7466	3.7466		3.9213	4.7245	4.7245	3.9213	1.0832	1.0832
H7	2.1082	3.5442	3.1458	1.0832	4.7245	3.9213		1.8536	4.9834	5.6445	4.9834	3.7910
H8	2.1082	3.1458	3.5442	1.0832	3.9213	4.7245	1.8536		3.7910	4.9834	5.6445	4.9834
H9	3.1458	2.1082	3.5442	3.9213	1.0832	4.7245	4.9834	3.7910		1.8536	4.9834	5.6445
H10	3.5442	2.1082	3.1458	4.7245	1.0832	3.9213	5.6445	4.9834	1.8536		3.7910	4.9834
H11	3.5442	3.1458	2.1082	4.7245	3.9213	1.0832	4.9834	5.6445	4.9834	3.7910		1.8536
H12	3.1458	3.5442	2.1082	3.9213	4.7245	1.0832	3.7910	4.9834	5.6445	4.9834	1.8536

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	121.173	C1	C4	H8	121.173
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.173
C2	C5	H10	121.173	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.173
C3	C6	H12	121.173	H7	C4	H8	117.653
H9	C5	H10	117.653	H11	C6	H12	117.653

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.372
2	C	0.372
3	C	0.372
4	C	-0.583
5	C	-0.583
6	C	-0.583
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106

<r²>	167.846
(<r²>)^1/2	12.956

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)