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	hartrees
Energy at 0K	-117.764248
Energy at 298.15K
HF Energy	-117.764248
Nuclear repulsion energy	75.477133

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'	3073	3038	0.00	306.29	0.02	0.05
2	A₁'	1469	1453	0.00	1.82	0.75	0.85
3	A₁'	1195	1181	0.00	33.94	0.06	0.12
4	A₁"	1114	1101	0.00	0.00	0.75	0.86
5	A₂'	1041	1029	0.00	0.00	0.75	0.86
6	A₂"	3164	3128	27.51	0.00	0.75	0.86
7	A₂"	839	829	0.77	0.00	0.75	0.86
8	E'	3067	3032	25.40	26.30	0.75	0.86
8	E'	3067	3032	25.40	26.30	0.75	0.86
9	E'	1425	1409	1.81	7.23	0.75	0.86
9	E'	1425	1409	1.81	7.23	0.75	0.86
10	E'	1011	999	14.72	0.15	0.75	0.86
10	E'	1011	999	14.72	0.15	0.75	0.86
11	E'	875	865	19.63	10.18	0.75	0.86
11	E'	875	865	19.63	10.18	0.75	0.86
12	E"	3143	3107	0.00	98.97	0.75	0.86
12	E"	3143	3107	0.00	98.97	0.75	0.86
13	E"	1174	1160	0.00	3.34	0.75	0.86
13	E"	1174	1160	0.00	3.34	0.75	0.86
14	E"	722	714	0.00	0.76	0.75	0.86
14	E"	722	714	0.00	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.872	0.000
C2	0.755	-0.436	0.000
C3	-0.755	-0.436	0.000
H4	0.000	1.463	0.916
H5	1.267	-0.732	0.916
H6	-1.267	-0.732	0.916
H7	0.000	1.463	-0.916
H8	1.267	-0.732	-0.916
H9	-1.267	-0.732	-0.916

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5096	1.5096	1.0905	2.2395	2.2395	1.0905	2.2395	2.2395
C2	1.5096		1.5096	2.2395	1.0905	2.2395	2.2395	1.0905	2.2395
C3	1.5096	1.5096		2.2395	2.2395	1.0905	2.2395	2.2395	1.0905
H4	1.0905	2.2395	2.2395		2.5345	2.5345	1.8319	3.1272	3.1272
H5	2.2395	1.0905	2.2395	2.5345		2.5345	3.1272	1.8319	3.1272
H6	2.2395	2.2395	1.0905	2.5345	2.5345		3.1272	3.1272	1.8319
H7	1.0905	2.2395	2.2395	1.8319	3.1272	3.1272		2.5345	2.5345
H8	2.2395	1.0905	2.2395	3.1272	1.8319	3.1272	2.5345		2.5345
H9	2.2395	2.2395	1.0905	3.1272	3.1272	1.8319	2.5345	2.5345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.032
C1	C2	H8	118.032	C1	C3	C2	60.000
C1	C3	H6	118.032	C1	C3	H9	118.032
C2	C1	C3	60.000	C2	C1	H4	118.032
C2	C1	H7	118.032	C2	C3	H6	118.032
C2	C3	H9	118.032	C3	C1	H4	118.032
C3	C1	H7	118.032	C3	C2	H5	118.032
C3	C2	H8	118.032	H4	C1	H7	114.269
H5	C2	H8	114.269	H6	C3	H9	114.269

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.287
2	C	-0.287
3	C	-0.287
4	H	0.144
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.144

<r²>	44.119
(<r²>)^1/2	6.642

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)