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	hartrees
Energy at 0K	-117.745746
Energy at 298.15K
HF Energy	-117.745746
Nuclear repulsion energy	75.359350

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'	3067	3035	0.00	271.19	0.03	0.07
2	A₁'	1482	1466	0.00	2.87	0.73	0.85
3	A₁'	1203	1191	0.00	28.32	0.08	0.14
4	A₁"	1120	1108	0.00	0.00	0.75	0.86
5	A₂'	1030	1019	0.00	0.00	0.75	0.86
6	A₂"	3157	3124	46.47	0.00	0.75	0.86
7	A₂"	841	832	0.74	0.00	0.75	0.86
8	E'	3059	3027	33.40	25.99	0.75	0.86
8	E'	3059	3027	33.40	25.99	0.75	0.86
9	E'	1433	1418	2.30	7.99	0.75	0.86
9	E'	1433	1418	2.30	7.99	0.75	0.86
10	E'	1008	997	13.19	0.12	0.75	0.86
10	E'	1008	997	13.19	0.12	0.75	0.86
11	E'	880	871	19.71	11.36	0.75	0.86
11	E'	880	871	19.71	11.36	0.75	0.86
12	E"	3134	3102	0.00	106.49	0.75	0.86
12	E"	3134	3102	0.00	106.49	0.75	0.86
13	E"	1182	1169	0.00	6.14	0.75	0.86
13	E"	1182	1169	0.00	6.14	0.75	0.86
14	E"	722	715	0.00	1.60	0.75	0.86
14	E"	722	715	0.00	1.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.000
C2	0.756	-0.436	0.000
C3	-0.756	-0.436	0.000
H4	0.000	1.467	0.916
H5	1.271	-0.734	0.916
H6	-1.271	-0.734	0.916
H7	0.000	1.467	-0.916
H8	1.271	-0.734	-0.916
H9	-1.271	-0.734	-0.916

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5117	1.5117	1.0922	2.2437	2.2437	1.0922	2.2437	2.2437
C2	1.5117		1.5117	2.2437	1.0922	2.2437	2.2437	1.0922	2.2437
C3	1.5117	1.5117		2.2437	2.2437	1.0922	2.2437	2.2437	1.0922
H4	1.0922	2.2437	2.2437		2.5411	2.5411	1.8326	3.1330	3.1330
H5	2.2437	1.0922	2.2437	2.5411		2.5411	3.1330	1.8326	3.1330
H6	2.2437	2.2437	1.0922	2.5411	2.5411		3.1330	3.1330	1.8326
H7	1.0922	2.2437	2.2437	1.8326	3.1330	3.1330		2.5411	2.5411
H8	2.2437	1.0922	2.2437	3.1330	1.8326	3.1330	2.5411		2.5411
H9	2.2437	2.2437	1.0922	3.1330	3.1330	1.8326	2.5411	2.5411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.116
C1	C2	H8	118.116	C1	C3	C2	60.000
C1	C3	H6	118.116	C1	C3	H9	118.116
C2	C1	C3	60.000	C2	C1	H4	118.116
C2	C1	H7	118.116	C2	C3	H6	118.116
C2	C3	H9	118.116	C3	C1	H4	118.116
C3	C1	H7	118.116	C3	C2	H5	118.116
C3	C2	H8	118.116	H4	C1	H7	114.065
H5	C2	H8	114.065	H6	C3	H9	114.065

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.439
2	C	-0.439
3	C	-0.439
4	H	0.219
5	H	0.219
6	H	0.219
7	H	0.219
8	H	0.219
9	H	0.219

<r²>	44.179
(<r²>)^1/2	6.647

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)