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	hartrees
Energy at 0K	-231.355641
Energy at 298.15K	-231.360055
HF Energy	-230.552705
Nuclear repulsion energy	188.549641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3177	3026	0.00
2	A₁'	1931	1839	0.00
3	A₁'	1504	1432	0.00
4	A₁'	801	763	0.00
5	A₁"	752	716	0.00
6	A₂'	3263	3107	0.00
7	A₂'	1113	1060	0.00
8	A₂'	510	485	0.00
9	A₂"	890	847	126.84
10	A₂"	200	191	4.53
11	E'	3263	3107	11.00
11	E'	3263	3107	11.00
12	E'	3177	3025	12.33
12	E'	3177	3025	12.33
13	E'	1721	1639	8.88
13	E'	1721	1639	8.88
14	E'	1469	1399	9.10
14	E'	1469	1399	9.10
15	E'	1148	1094	6.30
15	E'	1148	1094	6.30
16	E'	807	769	8.35
16	E'	807	769	8.35
17	E'	223	213	0.00
17	E'	223	213	0.00
18	E"	882	840	0.00
18	E"	882	840	0.00
19	E"	762	726	0.00
19	E"	762	726	0.00
20	E"	324	309	0.00
20	E"	324	309	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.839
C2	0.727	-0.420
C3	-0.727	-0.420
C4	0.000	2.176
C5	1.884	-1.088
C6	-1.884	-1.088
H7	-0.930	2.741
H8	0.930	2.741
H9	2.838	-0.565
H10	1.909	-2.176
H11	-1.909	-2.176
H12	-2.838	-0.565

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4532	1.4532	1.3366	2.6950	2.6950	2.1168	2.1168	3.1667	3.5679	3.5679	3.1667
C2	1.4532		1.4532	2.6950	1.3366	2.6950	3.5679	3.1667	2.1168	2.1168	3.1667	3.5679
C3	1.4532	1.4532		2.6950	2.6950	1.3366	3.1667	3.5679	3.5679	3.1667	2.1168	2.1168
C4	1.3366	2.6950	2.6950		3.7683	3.7683	1.0880	1.0880	3.9457	4.7514	4.7514	3.9457
C5	2.6950	1.3366	2.6950	3.7683		3.7683	4.7514	3.9457	1.0880	1.0880	3.9457	4.7514
C6	2.6950	2.6950	1.3366	3.7683	3.7683		3.9457	4.7514	4.7514	3.9457	1.0880	1.0880
H7	2.1168	3.5679	3.1667	1.0880	4.7514	3.9457		1.8594	5.0127	5.6767	5.0127	3.8173
H8	2.1168	3.1667	3.5679	1.0880	3.9457	4.7514	1.8594		3.8173	5.0127	5.6767	5.0127
H9	3.1667	2.1168	3.5679	3.9457	1.0880	4.7514	5.0127	3.8173		1.8594	5.0127	5.6767
H10	3.5679	2.1168	3.1667	4.7514	1.0880	3.9457	5.6767	5.0127	1.8594		3.8173	5.0127
H11	3.5679	3.1667	2.1168	4.7514	3.9457	1.0880	5.0127	5.6767	5.0127	3.8173		1.8594
H12	3.1667	3.5679	2.1168	3.9457	4.7514	1.0880	3.8173	5.0127	5.6767	5.0127	1.8594

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	121.289	C1	C4	H8	121.289
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.289
C2	C5	H10	121.289	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.289
C3	C6	H12	121.289	H7	C4	H8	117.421
H9	C5	H10	117.421	H11	C6	H12	117.421

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD/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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All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)