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	hartrees
Energy at 0K	-117.746785
Energy at 298.15K
HF Energy	-117.746785
Nuclear repulsion energy	75.843873

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'	3181	3023	0.00	239.09	0.04	0.08
2	A₁'	1553	1475	0.00	4.92	0.75	0.85
3	A₁'	1254	1192	0.00	27.90	0.09	0.17
4	A₁"	1166	1108	0.00	0.00	0.75	0.86
5	A₂'	1092	1038	0.00	0.00	0.75	0.86
6	A₂"	3271	3109	30.00	0.00	0.75	0.86
7	A₂"	868	825	0.79	0.00	0.75	0.86
8	E'	3173	3015	24.11	20.06	0.75	0.86
8	E'	3173	3015	24.10	20.06	0.75	0.86
9	E'	1494	1420	1.06	8.91	0.75	0.86
9	E'	1494	1420	1.06	8.91	0.75	0.86
10	E'	1074	1021	9.62	0.05	0.75	0.86
10	E'	1074	1021	9.62	0.05	0.75	0.86
11	E'	927	881	20.63	14.11	0.75	0.86
11	E'	927	881	20.63	14.11	0.75	0.86
12	E"	3251	3090	0.00	93.61	0.75	0.86
12	E"	3251	3090	0.00	93.61	0.75	0.86
13	E"	1227	1166	0.00	10.92	0.75	0.86
13	E"	1227	1166	0.00	10.92	0.75	0.86
14	E"	746	709	0.00	2.66	0.75	0.86
14	E"	746	709	0.00	2.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.867	0.000
C2	0.751	-0.433	0.000
C3	-0.751	-0.433	0.000
H4	0.000	1.458	0.911
H5	1.263	-0.729	0.911
H6	-1.263	-0.729	0.911
H7	0.000	1.458	-0.911
H8	1.263	-0.729	-0.911
H9	-1.263	-0.729	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5011	1.5011	1.0864	2.2296	2.2296	1.0864	2.2296	2.2296
C2	1.5011		1.5011	2.2296	1.0864	2.2296	2.2296	1.0864	2.2296
C3	1.5011	1.5011		2.2296	2.2296	1.0864	2.2296	2.2296	1.0864
H4	1.0864	2.2296	2.2296		2.5253	2.5253	1.8228	3.1144	3.1144
H5	2.2296	1.0864	2.2296	2.5253		2.5253	3.1144	1.8228	3.1144
H6	2.2296	2.2296	1.0864	2.5253	2.5253		3.1144	3.1144	1.8228
H7	1.0864	2.2296	2.2296	1.8228	3.1144	3.1144		2.5253	2.5253
H8	2.2296	1.0864	2.2296	3.1144	1.8228	3.1144	2.5253		2.5253
H9	2.2296	2.2296	1.0864	3.1144	3.1144	1.8228	2.5253	2.5253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.122
C1	C2	H8	118.122	C1	C3	C2	60.000
C1	C3	H6	118.122	C1	C3	H9	118.122
C2	C1	C3	60.000	C2	C1	H4	118.122
C2	C1	H7	118.122	C2	C3	H6	118.122
C2	C3	H9	118.122	C3	C1	H4	118.122
C3	C1	H7	118.122	C3	C2	H5	118.122
C3	C2	H8	118.122	H4	C1	H7	114.051
H5	C2	H8	114.051	H6	C3	H9	114.051

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBE1PBE/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	-0.362
2	C	-0.362
3	C	-0.362
4	H	0.181
5	H	0.181
6	H	0.181
7	H	0.181
8	H	0.181
9	H	0.181

<r²>	43.437
(<r²>)^1/2	6.591

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)