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	hartrees
Energy at 0K	-117.952058
Energy at 298.15K
HF Energy	-117.952058
Nuclear repulsion energy	75.909737

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'	3131	3034	0.00	333.83	0.02	0.04
2	A₁'	1521	1474	0.00	1.51	0.26	0.42
3	A₁'	1211	1174	0.00	44.10	0.06	0.11
4	A₁"	1155	1119	0.00	0.00	0.75	0.86
5	A₂'	1097	1063	0.00	0.00	0.75	0.86
6	A₂"	3218	3118	31.37	0.00	0.75	0.86
7	A₂"	863	836	0.56	0.00	0.75	0.86
8	E'	3125	3027	24.81	25.43	0.75	0.86
8	E'	3125	3027	24.81	25.38	0.75	0.86
9	E'	1479	1433	0.89	4.77	0.75	0.86
9	E'	1479	1433	0.89	4.82	0.75	0.86
10	E'	1055	1022	9.19	0.88	0.75	0.86
10	E'	1055	1022	9.19	0.88	0.75	0.86
11	E'	879	852	18.84	7.52	0.75	0.86
11	E'	879	852	18.84	7.50	0.75	0.86
12	E"	3197	3098	0.00	99.25	0.75	0.86
12	E"	3197	3098	0.00	99.23	0.75	0.86
13	E"	1214	1177	0.00	1.02	0.75	0.86
13	E"	1214	1177	0.00	1.02	0.75	0.86
14	E"	745	722	0.00	0.49	0.75	0.86
14	E"	745	722	0.00	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.868	0.000
C2	0.752	-0.434	0.000
C3	-0.752	-0.434	0.000
H4	0.000	1.455	0.907
H5	1.260	-0.728	0.907
H6	-1.260	-0.728	0.907
H7	0.000	1.455	-0.907
H8	1.260	-0.728	-0.907
H9	-1.260	-0.728	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5038	1.5038	1.0803	2.2264	2.2264	1.0803	2.2264	2.2264
C2	1.5038		1.5038	2.2264	1.0803	2.2264	2.2264	1.0803	2.2264
C3	1.5038	1.5038		2.2264	2.2264	1.0803	2.2264	2.2264	1.0803
H4	1.0803	2.2264	2.2264		2.5202	2.5202	1.8141	3.1052	3.1052
H5	2.2264	1.0803	2.2264	2.5202		2.5202	3.1052	1.8141	3.1052
H6	2.2264	2.2264	1.0803	2.5202	2.5202		3.1052	3.1052	1.8141
H7	1.0803	2.2264	2.2264	1.8141	3.1052	3.1052		2.5202	2.5202
H8	2.2264	1.0803	2.2264	3.1052	1.8141	3.1052	2.5202		2.5202
H9	2.2264	2.2264	1.0803	3.1052	3.1052	1.8141	2.5202	2.5202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.063
C1	C2	H8	118.063	C1	C3	C2	60.000
C1	C3	H6	118.063	C1	C3	H9	118.063
C2	C1	C3	60.000	C2	C1	H4	118.063
C2	C1	H7	118.063	C2	C3	H6	118.063
C2	C3	H9	118.063	C3	C1	H4	118.063
C3	C1	H7	118.063	C3	C2	H5	118.063
C3	C2	H8	118.063	H4	C1	H7	114.195
H5	C2	H8	114.195	H6	C3	H9	114.195

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.762
2	C	-0.762
3	C	-0.762
4	H	0.381
5	H	0.381
6	H	0.381
7	H	0.381
8	H	0.381
9	H	0.381

<r²>	43.795
(<r²>)^1/2	6.618

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)