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	hartrees
Energy at 0K	-117.945826
Energy at 298.15K
HF Energy	-117.945826
Nuclear repulsion energy	75.886074

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'	3136	3019	0.00	304.67	0.03	0.05
2	A₁'	1521	1464	0.00	1.41	0.69	0.82
3	A₁'	1212	1167	0.00	39.14	0.06	0.12
4	A₁"	1154	1111	0.00	0.00	0.75	0.86
5	A₂'	1097	1056	0.00	0.00	0.75	0.86
6	A₂"	3224	3104	31.46	0.00	0.75	0.86
7	A₂"	863	831	0.56	0.00	0.75	0.86
8	E'	3129	3012	26.17	24.67	0.75	0.86
8	E'	3129	3012	26.17	24.68	0.75	0.86
9	E'	1478	1423	1.02	6.21	0.75	0.86
9	E'	1478	1423	1.02	6.21	0.75	0.86
10	E'	1055	1016	9.47	0.53	0.75	0.86
10	E'	1055	1016	9.47	0.53	0.75	0.86
11	E'	881	848	19.07	10.26	0.75	0.86
11	E'	881	848	19.07	10.26	0.75	0.86
12	E"	3203	3083	0.00	98.04	0.75	0.86
12	E"	3203	3083	0.00	98.04	0.75	0.86
13	E"	1214	1169	0.00	2.69	0.75	0.86
13	E"	1214	1169	0.00	2.69	0.75	0.86
14	E"	745	717	0.00	0.78	0.75	0.86
14	E"	745	717	0.00	0.78	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	1.456	0.908
H5	1.261	-0.728	0.908
H6	-1.261	-0.728	0.908
H7	0.000	1.456	-0.908
H8	1.261	-0.728	-0.908
H9	-1.261	-0.728	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5040	1.5040	1.0810	2.2272	2.2272	1.0810	2.2272	2.2272
C2	1.5040		1.5040	2.2272	1.0810	2.2272	2.2272	1.0810	2.2272
C3	1.5040	1.5040		2.2272	2.2272	1.0810	2.2272	2.2272	1.0810
H4	1.0810	2.2272	2.2272		2.5212	2.5212	1.8152	3.1066	3.1066
H5	2.2272	1.0810	2.2272	2.5212		2.5212	3.1066	1.8152	3.1066
H6	2.2272	2.2272	1.0810	2.5212	2.5212		3.1066	3.1066	1.8152
H7	1.0810	2.2272	2.2272	1.8152	3.1066	3.1066		2.5212	2.5212
H8	2.2272	1.0810	2.2272	3.1066	1.8152	3.1066	2.5212		2.5212
H9	2.2272	2.2272	1.0810	3.1066	3.1066	1.8152	2.5212	2.5212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.065
C1	C2	H8	118.065	C1	C3	C2	60.000
C1	C3	H6	118.065	C1	C3	H9	118.065
C2	C1	C3	60.000	C2	C1	H4	118.065
C2	C1	H7	118.065	C2	C3	H6	118.066
C2	C3	H9	118.066	C3	C1	H4	118.065
C3	C1	H7	118.065	C3	C2	H5	118.066
C3	C2	H8	118.066	H4	C1	H7	114.188
H5	C2	H8	114.188	H6	C3	H9	114.188

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/Def2TZVPP

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	-0.161
2	C	-0.161
3	C	-0.161
4	H	0.081
5	H	0.081
6	H	0.081
7	H	0.081
8	H	0.081
9	H	0.081

<r²>	43.804
(<r²>)^1/2	6.618

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)