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	hartrees
Energy at 0K	-232.013508
Energy at 298.15K	-232.017967
HF Energy	-232.013508
Nuclear repulsion energy	189.391925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3166	3015	0.00
2	A₁'	1926	1834	0.00
3	A₁'	1476	1406	0.00
4	A₁'	811	772	0.00
5	A₁"	741	705	0.00
6	A₂'	3261	3105	0.00
7	A₂'	1098	1046	0.00
8	A₂'	495	471	0.00
9	A₂"	927	883	151.14
10	A₂"	208	198	9.12
11	E'	3261	3105	4.68
11	E'	3261	3105	4.64
12	E'	3166	3015	4.08
12	E'	3166	3015	4.17
13	E'	1724	1642	2.99
13	E'	1724	1642	3.02
14	E'	1444	1375	11.30
14	E'	1444	1375	11.24
15	E'	1129	1075	5.30
15	E'	1129	1075	5.33
16	E'	809	771	7.96
16	E'	809	771	7.95
17	E'	215	204	0.00
17	E'	215	204	0.00
18	E"	924	880	0.00
18	E"	924	880	0.00
19	E"	773	736	0.00
19	E"	773	736	0.00
20	E"	328	313	0.00
20	E"	328	313	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	2.166
C5	1.876	-1.083
C6	-1.876	-1.083
H7	-0.930	2.724
H8	0.930	2.724
H9	2.825	-0.557
H10	1.894	-2.168
H11	-1.894	-2.168
H12	-2.825	-0.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4449	1.4449	1.3320	2.6825	2.6825	2.1068	2.1068	3.1485	3.5499	3.5499	3.1485
C2	1.4449		1.4449	2.6825	1.3320	2.6825	3.5499	3.1485	2.1068	2.1068	3.1485	3.5499
C3	1.4449	1.4449		2.6825	2.6825	1.3320	3.1485	3.5499	3.5499	3.1485	2.1068	2.1068
C4	1.3320	2.6825	2.6825		3.7521	3.7521	1.0850	1.0850	3.9233	4.7301	4.7301	3.9233
C5	2.6825	1.3320	2.6825	3.7521		3.7521	4.7301	3.9233	1.0850	1.0850	3.9233	4.7301
C6	2.6825	2.6825	1.3320	3.7521	3.7521		3.9233	4.7301	4.7301	3.9233	1.0850	1.0850
H7	2.1068	3.5499	3.1485	1.0850	4.7301	3.9233		1.8607	4.9865	5.6493	4.9865	3.7886
H8	2.1068	3.1485	3.5499	1.0850	3.9233	4.7301	1.8607		3.7886	4.9865	5.6493	4.9865
H9	3.1485	2.1068	3.5499	3.9233	1.0850	4.7301	4.9865	3.7886		1.8607	4.9865	5.6493
H10	3.5499	2.1068	3.1485	4.7301	1.0850	3.9233	5.6493	4.9865	1.8607		3.7886	4.9865
H11	3.5499	3.1485	2.1068	4.7301	3.9233	1.0850	4.9865	5.6493	4.9865	3.7886		1.8607
H12	3.1485	3.5499	2.1068	3.9233	4.7301	1.0850	3.7886	4.9865	5.6493	4.9865	1.8607

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	120.965	C1	C4	H8	120.965
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.965
C2	C5	H10	120.965	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.965
C3	C6	H12	120.965	H7	C4	H8	118.070
H9	C5	H10	118.071	H11	C6	H12	118.071

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: M06-2X/6-31+G**

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	-0.130
2	C	-0.130
3	C	-0.130
4	C	-0.195
5	C	-0.195
6	C	-0.195
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162

<r²>	168.311
(<r²>)^1/2	12.973

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)