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	hartrees
Energy at 0K	-232.113638
Energy at 298.15K	-232.118161
HF Energy	-232.113638
Nuclear repulsion energy	189.105602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3165	3039	0.00
2	A₁'	1894	1819	0.00
3	A₁'	1501	1441	0.00
4	A₁'	804	772	0.00
5	A₁"	750	720	0.00
6	A₂'	3247	3118	0.00
7	A₂'	1109	1065	0.00
8	A₂'	507	486	0.00
9	A₂"	894	859	122.22
10	A₂"	221	212	3.52
11	E'	3247	3118	11.13
11	E'	3247	3118	11.14
12	E'	3164	3039	13.18
12	E'	3164	3039	13.18
13	E'	1696	1628	3.91
13	E'	1696	1628	3.91
14	E'	1463	1405	7.15
14	E'	1463	1405	7.15
15	E'	1138	1093	4.34
15	E'	1138	1093	4.34
16	E'	804	772	6.10
16	E'	804	772	6.10
17	E'	223	214	0.01
17	E'	223	214	0.01
18	E"	889	854	0.00
18	E"	889	854	0.00
19	E"	772	741	0.00
19	E"	772	741	0.00
20	E"	358	344	0.00
20	E"	358	344	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	2.169
C5	1.879	-1.085
C6	-1.879	-1.085
H7	-0.928	2.735
H8	0.928	2.735
H9	2.832	-0.564
H10	1.904	-2.171
H11	-1.904	-2.171
H12	-2.832	-0.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4447	1.4447	1.3354	2.6855	2.6855	2.1149	2.1149	3.1583	3.5575	3.5575	3.1583
C2	1.4447		1.4447	2.6855	1.3354	2.6855	3.5575	3.1583	2.1149	2.1149	3.1583	3.5575
C3	1.4447	1.4447		2.6855	2.6855	1.3354	3.1583	3.5575	3.5575	3.1583	2.1149	2.1149
C4	1.3354	2.6855	2.6855		3.7576	3.7576	1.0864	1.0864	3.9360	4.7397	4.7397	3.9360
C5	2.6855	1.3354	2.6855	3.7576		3.7576	4.7397	3.9360	1.0864	1.0864	3.9360	4.7397
C6	2.6855	2.6855	1.3354	3.7576	3.7576		3.9360	4.7397	4.7397	3.9360	1.0864	1.0864
H7	2.1149	3.5575	3.1583	1.0864	4.7397	3.9360		1.8557	5.0017	5.6643	5.0017	3.8086
H8	2.1149	3.1583	3.5575	1.0864	3.9360	4.7397	1.8557		3.8086	5.0017	5.6643	5.0017
H9	3.1583	2.1149	3.5575	3.9360	1.0864	4.7397	5.0017	3.8086		1.8557	5.0017	5.6643
H10	3.5575	2.1149	3.1583	4.7397	1.0864	3.9360	5.6643	5.0017	1.8557		3.8086	5.0017
H11	3.5575	3.1583	2.1149	4.7397	3.9360	1.0864	5.0017	5.6643	5.0017	3.8086		1.8557
H12	3.1583	3.5575	2.1149	3.9360	4.7397	1.0864	3.8086	5.0017	5.6643	5.0017	1.8557

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	121.345	C1	C4	H8	121.345
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.345
C2	C5	H10	121.345	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.345
C3	C6	H12	121.345	H7	C4	H8	117.311
H9	C5	H10	117.311	H11	C6	H12	117.311

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.138
2	C	0.138
3	C	0.138
4	C	-0.446
5	C	-0.446
6	C	-0.446
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	168.385
(<r²>)^1/2	12.976

All results from a given calculation for C6H6 (Trimethylenecycopropane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)