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	hartrees
Energy at 0K	-232.206515
Energy at 298.15K	-232.211051
HF Energy	-232.206515
Nuclear repulsion energy	189.932411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3140	3023	0.00
2	A₁'	1869	1799	0.00
3	A₁'	1482	1427	0.00
4	A₁'	798	768	0.00
5	A₁"	746	718	0.00
6	A₂'	3225	3104	0.00
7	A₂'	1112	1070	0.00
8	A₂'	513	494	0.00
9	A₂"	915	881	130.92
10	A₂"	216	208	8.03
11	E'	3225	3105	6.65
11	E'	3225	3105	6.65
12	E'	3140	3023	10.86
12	E'	3140	3023	10.87
13	E'	1677	1614	0.90
13	E'	1677	1614	0.90
14	E'	1448	1394	10.10
14	E'	1448	1394	10.10
15	E'	1134	1091	3.69
15	E'	1134	1091	3.69
16	E'	799	769	8.03
16	E'	799	769	8.03
17	E'	225	216	0.01
17	E'	225	216	0.01
18	E"	910	876	0.00
18	E"	910	876	0.00
19	E"	769	740	0.00
19	E"	769	740	0.00
20	E"	343	330	0.00
20	E"	343	330	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	2.161
C5	1.871	-1.080
C6	-1.871	-1.080
H7	-0.924	2.723
H8	0.924	2.723
H9	2.821	-0.561
H10	1.896	-2.162
H11	-1.896	-2.162
H12	-2.821	-0.561

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4410	1.4410	1.3287	2.6755	2.6755	2.1050	2.1050	3.1457	3.5440	3.5440	3.1457
C2	1.4410		1.4410	2.6755	1.3287	2.6755	3.5440	3.1457	2.1050	2.1050	3.1457	3.5440
C3	1.4410	1.4410		2.6755	2.6755	1.3287	3.1457	3.5440	3.5440	3.1457	2.1050	2.1050
C4	1.3287	2.6755	2.6755		3.7424	3.7424	1.0821	1.0821	3.9195	4.7204	4.7204	3.9195
C5	2.6755	1.3287	2.6755	3.7424		3.7424	4.7204	3.9195	1.0821	1.0821	3.9195	4.7204
C6	2.6755	2.6755	1.3287	3.7424	3.7424		3.9195	4.7204	4.7204	3.9195	1.0821	1.0821
H7	2.1050	3.5440	3.1457	1.0821	4.7204	3.9195		1.8490	4.9809	5.6410	4.9809	3.7920
H8	2.1050	3.1457	3.5440	1.0821	3.9195	4.7204	1.8490		3.7920	4.9809	5.6410	4.9809
H9	3.1457	2.1050	3.5440	3.9195	1.0821	4.7204	4.9809	3.7920		1.8490	4.9809	5.6410
H10	3.5440	2.1050	3.1457	4.7204	1.0821	3.9195	5.6410	4.9809	1.8490		3.7920	4.9809
H11	3.5440	3.1457	2.1050	4.7204	3.9195	1.0821	4.9809	5.6410	4.9809	3.7920		1.8490
H12	3.1457	3.5440	2.1050	3.9195	4.7204	1.0821	3.7920	4.9809	5.6410	4.9809	1.8490

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	121.315	C1	C4	H8	121.315
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.315
C2	C5	H10	121.315	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.315
C3	C6	H12	121.315	H7	C4	H8	117.370
H9	C5	H10	117.370	H11	C6	H12	117.370

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3LYP/Def2TZVPP

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	-0.007
2	C	-0.007
3	C	-0.007
4	C	-0.214
5	C	-0.214
6	C	-0.214
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111

<r²>	167.697
(<r²>)^1/2	12.950

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)