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	hartrees
Energy at 0K	-117.759956
Energy at 298.15K
HF Energy	-117.759956
Nuclear repulsion energy	75.679561

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'	3165	3043	0.00	333.64	0.02	0.04
2	A₁'	1513	1455	0.00	2.65	0.08	0.15
3	A₁'	1241	1193	0.00	43.25	0.06	0.11
4	A₁"	1141	1097	0.00	0.00	0.75	0.86
5	A₂'	1057	1016	0.00	0.00	0.75	0.86
6	A₂"	3263	3138	26.82	0.00	0.75	0.86
7	A₂"	851	819	0.73	0.00	0.75	0.86
8	E'	3155	3034	22.13	25.13	0.75	0.86
8	E'	3155	3034	22.13	25.16	0.75	0.86
9	E'	1452	1396	1.64	4.71	0.75	0.86
9	E'	1452	1396	1.64	4.71	0.75	0.86
10	E'	1038	998	7.26	1.48	0.75	0.86
10	E'	1038	998	7.26	1.49	0.75	0.86
11	E'	912	877	21.67	7.32	0.75	0.86
11	E'	912	877	21.67	7.31	0.75	0.86
12	E"	3242	3118	0.00	97.24	0.75	0.86
12	E"	3242	3118	0.00	97.24	0.75	0.86
13	E"	1196	1151	0.00	1.14	0.75	0.86
13	E"	1196	1151	0.00	1.14	0.75	0.86
14	E"	732	704	0.00	0.46	0.75	0.86
14	E"	732	704	0.00	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.869	0.000
C2	0.752	-0.434	0.000
C3	-0.752	-0.434	0.000
H4	0.000	1.459	0.915
H5	1.263	-0.729	0.915
H6	-1.263	-0.729	0.915
H7	0.000	1.459	-0.915
H8	1.263	-0.729	-0.915
H9	-1.263	-0.729	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5044	1.5044	1.0893	2.2333	2.2333	1.0893	2.2333	2.2333
C2	1.5044		1.5044	2.2333	1.0893	2.2333	2.2333	1.0893	2.2333
C3	1.5044	1.5044		2.2333	2.2333	1.0893	2.2333	2.2333	1.0893
H4	1.0893	2.2333	2.2333		2.5268	2.5268	1.8310	3.1204	3.1204
H5	2.2333	1.0893	2.2333	2.5268		2.5268	3.1204	1.8310	3.1204
H6	2.2333	2.2333	1.0893	2.5268	2.5268		3.1204	3.1204	1.8310
H7	1.0893	2.2333	2.2333	1.8310	3.1204	3.1204		2.5268	2.5268
H8	2.2333	1.0893	2.2333	3.1204	1.8310	3.1204	2.5268		2.5268
H9	2.2333	2.2333	1.0893	3.1204	3.1204	1.8310	2.5268	2.5268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.988
C1	C2	H8	117.988	C1	C3	C2	60.000
C1	C3	H6	117.988	C1	C3	H9	117.988
C2	C1	C3	60.000	C2	C1	H4	117.988
C2	C1	H7	117.988	C2	C3	H6	117.988
C2	C3	H9	117.988	C3	C1	H4	117.988
C3	C1	H7	117.988	C3	C2	H5	117.988
C3	C2	H8	117.988	H4	C1	H7	114.375
H5	C2	H8	114.375	H6	C3	H9	114.375

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBE1PBE/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	0.892
2	C	0.892
3	C	0.892
4	H	-0.446
5	H	-0.446
6	H	-0.446
7	H	-0.446
8	H	-0.446
9	H	-0.446

<r²>	43.883
(<r²>)^1/2	6.624

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)