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	hartrees
Energy at 0K	-117.839092
Energy at 298.15K
HF Energy	-117.839092
Nuclear repulsion energy	75.889906

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'	3171	3171	0.00	346.97	0.02	0.04
2	A₁'	1515	1515	0.00	3.05	0.11	0.20
3	A₁'	1243	1243	0.00	47.17	0.06	0.12
4	A₁"	1141	1141	0.00	0.00	0.75	0.86
5	A₂'	1052	1052	0.00	0.00	0.75	0.86
6	A₂"	3270	3270	28.62	0.00	0.75	0.86
7	A₂"	845	845	0.63	0.00	0.75	0.86
8	E'	3161	3161	23.82	25.89	0.75	0.86
8	E'	3161	3161	23.82	25.86	0.75	0.86
9	E'	1452	1452	1.36	4.60	0.75	0.86
9	E'	1452	1452	1.36	4.64	0.75	0.86
10	E'	1031	1031	6.10	1.29	0.75	0.86
10	E'	1031	1031	6.10	1.30	0.75	0.86
11	E'	916	916	21.80	6.41	0.75	0.86
11	E'	916	916	21.80	6.42	0.75	0.86
12	E"	3249	3249	0.00	98.49	0.75	0.86
12	E"	3249	3249	0.00	98.52	0.75	0.86
13	E"	1195	1195	0.00	1.20	0.75	0.86
13	E"	1195	1195	0.00	1.20	0.75	0.86
14	E"	726	726	0.00	0.65	0.75	0.86
14	E"	726	726	0.00	0.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.866	0.000
C2	0.750	-0.433	0.000
C3	-0.750	-0.433	0.000
H4	0.000	1.454	0.913
H5	1.259	-0.727	0.913
H6	-1.259	-0.727	0.913
H7	0.000	1.454	-0.913
H8	1.259	-0.727	-0.913
H9	-1.259	-0.727	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5008	1.5008	1.0857	2.2266	2.2266	1.0857	2.2266	2.2266
C2	1.5008		1.5008	2.2266	1.0857	2.2266	2.2266	1.0857	2.2266
C3	1.5008	1.5008		2.2266	2.2266	1.0857	2.2266	2.2266	1.0857
H4	1.0857	2.2266	2.2266		2.5182	2.5182	1.8262	3.1106	3.1106
H5	2.2266	1.0857	2.2266	2.5182		2.5182	3.1106	1.8262	3.1106
H6	2.2266	2.2266	1.0857	2.5182	2.5182		3.1106	3.1106	1.8262
H7	1.0857	2.2266	2.2266	1.8262	3.1106	3.1106		2.5182	2.5182
H8	2.2266	1.0857	2.2266	3.1106	1.8262	3.1106	2.5182		2.5182
H9	2.2266	2.2266	1.0857	3.1106	3.1106	1.8262	2.5182	2.5182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.940
C1	C2	H8	117.940	C1	C3	C2	60.000
C1	C3	H6	117.940	C1	C3	H9	117.940
C2	C1	C3	60.000	C2	C1	H4	117.940
C2	C1	H7	117.940	C2	C3	H6	117.940
C2	C3	H9	117.940	C3	C1	H4	117.940
C3	C1	H7	117.940	C3	C2	H5	117.940
C3	C2	H8	117.940	H4	C1	H7	114.492
H5	C2	H8	114.492	H6	C3	H9	114.492

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B1B95/daug-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	1.651
2	C	1.651
3	C	1.651
4	H	-0.825
5	H	-0.825
6	H	-0.825
7	H	-0.825
8	H	-0.825
9	H	-0.825

<r²>	43.680
(<r²>)^1/2	6.609

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)