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	hartrees
Energy at 0K	-117.865153
Energy at 298.15K
HF Energy	-117.865153
Nuclear repulsion energy	76.207000

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'	3168	3031	0.00	294.52	0.03	0.05
2	A₁'	1527	1461	0.00	1.68	0.58	0.73
3	A₁'	1239	1186	0.00	35.32	0.07	0.13
4	A₁"	1156	1107	0.00	0.00	0.75	0.86
5	A₂'	1091	1044	0.00	0.00	0.75	0.86
6	A₂"	3261	3120	27.57	0.00	0.75	0.86
7	A₂"	860	823	0.55	0.00	0.75	0.86
8	E'	3160	3024	23.69	24.33	0.75	0.86
8	E'	3160	3024	23.69	24.33	0.75	0.86
9	E'	1473	1410	1.90	6.46	0.75	0.86
9	E'	1473	1410	1.90	6.46	0.75	0.86
10	E'	1058	1012	10.55	0.46	0.75	0.86
10	E'	1058	1012	10.55	0.46	0.75	0.86
11	E'	917	877	23.21	10.56	0.75	0.86
11	E'	917	877	23.21	10.56	0.75	0.86
12	E"	3240	3101	0.00	94.92	0.75	0.86
12	E"	3240	3101	0.00	94.92	0.75	0.86
13	E"	1214	1162	0.00	3.31	0.75	0.86
13	E"	1214	1162	0.00	3.31	0.75	0.86
14	E"	746	714	0.00	0.70	0.75	0.86
14	E"	746	714	0.00	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.863	0.000
C2	0.748	-0.432	0.000
C3	-0.748	-0.432	0.000
H4	0.000	1.449	0.908
H5	1.255	-0.724	0.908
H6	-1.255	-0.724	0.908
H7	0.000	1.449	-0.908
H8	1.255	-0.724	-0.908
H9	-1.255	-0.724	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4952	1.4952	1.0800	2.2177	2.2177	1.0800	2.2177	2.2177
C2	1.4952		1.4952	2.2177	1.0800	2.2177	2.2177	1.0800	2.2177
C3	1.4952	1.4952		2.2177	2.2177	1.0800	2.2177	2.2177	1.0800
H4	1.0800	2.2177	2.2177		2.5092	2.5092	1.8151	3.0969	3.0969
H5	2.2177	1.0800	2.2177	2.5092		2.5092	3.0969	1.8151	3.0969
H6	2.2177	2.2177	1.0800	2.5092	2.5092		3.0969	3.0969	1.8151
H7	1.0800	2.2177	2.2177	1.8151	3.0969	3.0969		2.5092	2.5092
H8	2.2177	1.0800	2.2177	3.0969	1.8151	3.0969	2.5092		2.5092
H9	2.2177	2.2177	1.0800	3.0969	3.0969	1.8151	2.5092	2.5092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.999
C1	C2	H8	117.999	C1	C3	C2	60.000
C1	C3	H6	117.999	C1	C3	H9	117.999
C2	C1	C3	60.000	C2	C1	H4	117.999
C2	C1	H7	117.999	C2	C3	H6	117.999
C2	C3	H9	117.999	C3	C1	H4	117.999
C3	C1	H7	117.999	C3	C2	H5	117.999
C3	C2	H8	117.999	H4	C1	H7	114.350
H5	C2	H8	114.350	H6	C3	H9	114.350

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B1B95/TZVP

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	-0.279
2	C	-0.279
3	C	-0.279
4	H	0.139
5	H	0.139
6	H	0.139
7	H	0.139
8	H	0.139
9	H	0.139

<r²>	43.354
(<r²>)^1/2	6.584

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)