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	hartrees
Energy at 0K	-117.768222
Energy at 298.15K
HF Energy	-117.768222
Nuclear repulsion energy	75.528993

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'	3069	3069	0.00	353.58	0.02	0.04
2	A₁'	1464	1464	0.00	1.69	0.22	0.36
3	A₁'	1193	1193	0.00	42.47	0.06	0.11
4	A₁"	1113	1113	0.00	0.00	0.75	0.86
5	A₂'	1038	1038	0.00	0.00	0.75	0.86
6	A₂"	3158	3158	26.82	0.00	0.75	0.86
7	A₂"	832	832	0.85	0.00	0.75	0.86
8	E'	3063	3063	23.60	28.57	0.75	0.86
8	E'	3063	3063	23.60	28.76	0.75	0.86
9	E'	1420	1420	1.18	6.39	0.75	0.86
9	E'	1420	1420	1.18	6.22	0.75	0.86
10	E'	1004	1004	9.98	0.79	0.75	0.86
10	E'	1004	1004	9.98	0.85	0.75	0.86
11	E'	874	874	17.83	6.12	0.75	0.86
11	E'	874	874	17.83	6.08	0.75	0.86
12	E"	3137	3137	0.00	103.54	0.75	0.86
12	E"	3137	3137	0.00	103.71	0.75	0.86
13	E"	1170	1170	0.00	1.02	0.75	0.86
13	E"	1170	1170	0.00	1.02	0.75	0.86
14	E"	715	715	0.00	0.69	0.75	0.86
14	E"	715	715	0.00	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.000
C2	0.754	-0.436	0.000
C3	-0.754	-0.436	0.000
H4	0.000	1.462	0.915
H5	1.266	-0.731	0.915
H6	-1.266	-0.731	0.915
H7	0.000	1.462	-0.915
H8	1.266	-0.731	-0.915
H9	-1.266	-0.731	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5090	1.5090	1.0892	2.2376	2.2376	1.0892	2.2376	2.2376
C2	1.5090		1.5090	2.2376	1.0892	2.2376	2.2376	1.0892	2.2376
C3	1.5090	1.5090		2.2376	2.2376	1.0892	2.2376	2.2376	1.0892
H4	1.0892	2.2376	2.2376		2.5319	2.5319	1.8304	3.1242	3.1242
H5	2.2376	1.0892	2.2376	2.5319		2.5319	3.1242	1.8304	3.1242
H6	2.2376	2.2376	1.0892	2.5319	2.5319		3.1242	3.1242	1.8304
H7	1.0892	2.2376	2.2376	1.8304	3.1242	3.1242		2.5319	2.5319
H8	2.2376	1.0892	2.2376	3.1242	1.8304	3.1242	2.5319		2.5319
H9	2.2376	2.2376	1.0892	3.1242	3.1242	1.8304	2.5319	2.5319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.007
C1	C2	H8	118.007	C1	C3	C2	60.000
C1	C3	H6	118.007	C1	C3	H9	118.007
C2	C1	C3	60.000	C2	C1	H4	118.007
C2	C1	H7	118.007	C2	C3	H6	118.007
C2	C3	H9	118.007	C3	C1	H4	118.007
C3	C1	H7	118.007	C3	C2	H5	118.007
C3	C2	H8	118.007	H4	C1	H7	114.329
H5	C2	H8	114.329	H6	C3	H9	114.329

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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	-0.690
2	C	-0.690
3	C	-0.690
4	H	0.345
5	H	0.345
6	H	0.345
7	H	0.345
8	H	0.345
9	H	0.345

<r²>	44.118
(<r²>)^1/2	6.642

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)