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	hartrees
Energy at 0K	-117.763358
Energy at 298.15K
HF Energy	-117.618650
Nuclear repulsion energy	75.393180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3166	3166	0.00	329.17	0.02	0.04
2	A₁'	1519	1519	0.00	2.53	0.10	0.17
3	A₁'	1220	1220	0.00	46.94	0.06	0.11
4	A₁"	1147	1147	0.00	0.00	0.75	0.86
5	A₂'	1062	1062	0.00	0.00	0.75	0.86
6	A₂"	3264	3264	30.23	0.00	0.75	0.86
7	A₂"	855	855	0.37	0.00	0.75	0.86
8	E'	3156	3156	22.65	24.74	0.75	0.86
8	E'	3156	3156	22.65	24.74	0.75	0.86
9	E'	1468	1468	0.73	4.56	0.75	0.86
9	E'	1468	1468	0.73	4.56	0.75	0.86
10	E'	1039	1039	8.49	1.30	0.75	0.86
10	E'	1039	1039	8.49	1.30	0.75	0.86
11	E'	885	885	19.35	8.98	0.75	0.86
11	E'	885	885	19.35	8.98	0.75	0.86
12	E"	3243	3243	0.00	95.23	0.75	0.86
12	E"	3243	3243	0.00	95.23	0.75	0.86
13	E"	1204	1204	0.00	1.20	0.75	0.86
13	E"	1204	1204	0.00	1.20	0.75	0.86
14	E"	734	734	0.00	0.38	0.75	0.86
14	E"	734	734	0.00	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.000
C2	0.757	-0.437	0.000
C3	-0.757	-0.437	0.000
H4	0.000	1.462	0.916
H5	1.266	-0.731	0.916
H6	-1.266	-0.731	0.916
H7	0.000	1.462	-0.916
H8	1.266	-0.731	-0.916
H9	-1.266	-0.731	-0.916

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5138	1.5138	1.0888	2.2403	2.2403	1.0888	2.2403	2.2403
C2	1.5138		1.5138	2.2403	1.0888	2.2403	2.2403	1.0888	2.2403
C3	1.5138	1.5138		2.2403	2.2403	1.0888	2.2403	2.2403	1.0888
H4	1.0888	2.2403	2.2403		2.5323	2.5323	1.8327	3.1259	3.1259
H5	2.2403	1.0888	2.2403	2.5323		2.5323	3.1259	1.8327	3.1259
H6	2.2403	2.2403	1.0888	2.5323	2.5323		3.1259	3.1259	1.8327
H7	1.0888	2.2403	2.2403	1.8327	3.1259	3.1259		2.5323	2.5323
H8	2.2403	1.0888	2.2403	3.1259	1.8327	3.1259	2.5323		2.5323
H9	2.2403	2.2403	1.0888	3.1259	3.1259	1.8327	2.5323	2.5323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.888
C1	C2	H8	117.888	C1	C3	C2	60.000
C1	C3	H6	117.888	C1	C3	H9	117.888
C2	C1	C3	60.000	C2	C1	H4	117.888
C2	C1	H7	117.888	C2	C3	H6	117.888
C2	C3	H9	117.888	C3	C1	H4	117.888
C3	C1	H7	117.888	C3	C2	H5	117.888
C3	C2	H8	117.888	H4	C1	H7	114.619
H5	C2	H8	114.619	H6	C3	H9	114.619

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B2PLYP/aug-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	1.008
2	C	1.008
3	C	1.008
4	H	-0.504
5	H	-0.504
6	H	-0.504
7	H	-0.504
8	H	-0.504
9	H	-0.504

<r²>	44.329
(<r²>)^1/2	6.658

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)