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	hartrees
Energy at 0K	-232.152570
Energy at 298.15K	-232.157052
HF Energy	-232.152570
Nuclear repulsion energy	188.519649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3142	3055	0.00
2	A₁'	1896	1844	0.00
3	A₁'	1471	1430	0.00
4	A₁'	801	779	0.00
5	A₁"	740	720	0.00
6	A₂'	3238	3149	0.00
7	A₂'	1092	1062	0.00
8	A₂'	496	482	0.00
9	A₂"	890	866	103.34
10	A₂"	214	208	5.67
11	E'	3239	3149	9.24
11	E'	3239	3149	9.24
12	E'	3141	3054	14.84
12	E'	3141	3054	14.85
13	E'	1683	1636	2.81
13	E'	1683	1636	2.81
14	E'	1438	1398	6.20
14	E'	1438	1398	6.20
15	E'	1124	1093	3.46
15	E'	1124	1093	3.46
16	E'	803	781	5.57
16	E'	803	781	5.57
17	E'	221	215	0.00
17	E'	221	215	0.00
18	E"	884	860	0.00
18	E"	884	860	0.00
19	E"	760	739	0.00
19	E"	760	739	0.00
20	E"	339	329	0.00
20	E"	339	329	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.835
C2	0.723	-0.418
C3	-0.723	-0.418
C4	0.000	2.176
C5	1.885	-1.088
C6	-1.885	-1.088
H7	-0.936	2.740
H8	0.936	2.740
H9	2.841	-0.560
H10	1.905	-2.180
H11	-1.905	-2.180
H12	-2.841	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4469	1.4469	1.3410	2.6930	2.6930	2.1219	2.1219	3.1647	3.5669	3.5669	3.1647
C2	1.4469		1.4469	2.6930	1.3410	2.6930	3.5669	3.1647	2.1219	2.1219	3.1647	3.5669
C3	1.4469	1.4469		2.6930	2.6930	1.3410	3.1647	3.5669	3.5669	3.1647	2.1219	2.1219
C4	1.3410	2.6930	2.6930		3.7695	3.7695	1.0922	1.0922	3.9440	4.7548	4.7548	3.9440
C5	2.6930	1.3410	2.6930	3.7695		3.7695	4.7548	3.9440	1.0922	1.0922	3.9440	4.7548
C6	2.6930	2.6930	1.3410	3.7695	3.7695		3.9440	4.7548	4.7548	3.9440	1.0922	1.0922
H7	2.1219	3.5669	3.1647	1.0922	4.7548	3.9440		1.8712	5.0146	5.6812	5.0146	3.8100
H8	2.1219	3.1647	3.5669	1.0922	3.9440	4.7548	1.8712		3.8100	5.0146	5.6812	5.0146
H9	3.1647	2.1219	3.5669	3.9440	1.0922	4.7548	5.0146	3.8100		1.8712	5.0146	5.6812
H10	3.5669	2.1219	3.1647	4.7548	1.0922	3.9440	5.6812	5.0146	1.8712		3.8100	5.0146
H11	3.5669	3.1647	2.1219	4.7548	3.9440	1.0922	5.0146	5.6812	5.0146	3.8100		1.8712
H12	3.1647	3.5669	2.1219	3.9440	4.7548	1.0922	3.8100	5.0146	5.6812	5.0146	1.8712

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	121.062	C1	C4	H8	121.062
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.062
C2	C5	H10	121.062	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.062
C3	C6	H12	121.062	H7	C4	H8	117.876
H9	C5	H10	117.876	H11	C6	H12	117.876

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: TPSSh/cc-pVDZ

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	-0.053
2	C	-0.053
3	C	-0.053
4	C	-0.036
5	C	-0.036
6	C	-0.036
7	H	0.044
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.044
12	H	0.044

<r²>	169.348
(<r²>)^1/2	13.013

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)