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	hartrees
Energy at 0K	-20.487037
Energy at 298.15K
HF Energy	-20.487037
Nuclear repulsion energy	42.275606

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'	3156	3056	0.00	292.31	0.04	0.09
2	A₁'	1520	1472	0.00	13.19	0.34	0.51
3	A₁'	1203	1165	0.00	44.42	0.10	0.18
4	A₁"	1138	1102	0.00	0.00	0.75	0.86
5	A₂'	1100	1066	0.00	0.00	0.75	0.86
6	A₂"	3260	3157	102.61	0.00	0.75	0.86
7	A₂"	845	818	5.61	0.00	0.75	0.86
8	E'	3140	3041	42.95	21.83	0.75	0.86
8	E'	3140	3041	42.95	21.83	0.75	0.86
9	E'	1468	1422	3.54	5.42	0.75	0.86
9	E'	1468	1422	3.54	5.42	0.75	0.86
10	E'	1060	1027	21.78	1.22	0.75	0.86
10	E'	1060	1027	21.78	1.22	0.75	0.86
11	E'	853	826	28.11	20.80	0.75	0.86
11	E'	853	826	28.11	20.80	0.75	0.86
12	E"	3230	3128	0.00	86.86	0.75	0.86
12	E"	3230	3128	0.00	86.85	0.75	0.86
13	E"	1195	1157	0.00	9.15	0.75	0.86
13	E"	1195	1157	0.00	9.15	0.75	0.86
14	E"	739	716	0.00	1.29	0.75	0.86
14	E"	739	716	0.00	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.894	0.000
C2	0.774	-0.447	0.000
C3	-0.774	-0.447	0.000
H4	0.000	1.486	0.919
H5	1.287	-0.743	0.919
H6	-1.287	-0.743	0.919
H7	0.000	1.486	-0.919
H8	1.287	-0.743	-0.919
H9	-1.287	-0.743	-0.919

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5487	1.5487	1.0934	2.2764	2.2764	1.0934	2.2764	2.2764
C2	1.5487		1.5487	2.2764	1.0934	2.2764	2.2764	1.0934	2.2764
C3	1.5487	1.5487		2.2764	2.2764	1.0934	2.2764	2.2764	1.0934
H4	1.0934	2.2764	2.2764		2.5743	2.5743	1.8384	3.1633	3.1633
H5	2.2764	1.0934	2.2764	2.5743		2.5743	3.1633	1.8384	3.1633
H6	2.2764	2.2764	1.0934	2.5743	2.5743		3.1633	3.1633	1.8384
H7	1.0934	2.2764	2.2764	1.8384	3.1633	3.1633		2.5743	2.5743
H8	2.2764	1.0934	2.2764	3.1633	1.8384	3.1633	2.5743		2.5743
H9	2.2764	2.2764	1.0934	3.1633	3.1633	1.8384	2.5743	2.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.969
C1	C2	H8	117.969	C1	C3	C2	60.000
C1	C3	H6	117.969	C1	C3	H9	117.969
C2	C1	C3	60.000	C2	C1	H4	117.969
C2	C1	H7	117.969	C2	C3	H6	117.969
C2	C3	H9	117.969	C3	C1	H4	117.969
C3	C1	H7	117.969	C3	C2	H5	117.969
C3	C2	H8	117.969	H4	C1	H7	114.422
H5	C2	H8	114.422	H6	C3	H9	114.422

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/CEP-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	-0.351
2	C	-0.351
3	C	-0.351
4	H	0.176
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176
9	H	0.176

<r²>	40.206
(<r²>)^1/2	6.341

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)