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	hartrees
Energy at 0K	-117.907708
Energy at 298.15K
HF Energy	-117.907708
Nuclear repulsion energy	75.411143

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'	3139	3046	0.00	334.56	0.02	0.04
2	A₁'	1509	1464	0.00	1.86	0.15	0.27
3	A₁'	1213	1178	0.00	45.26	0.06	0.11
4	A₁"	1137	1104	0.00	0.00	0.75	0.86
5	A₂'	1058	1027	0.00	0.00	0.75	0.86
6	A₂"	3232	3137	33.62	0.00	0.75	0.86
7	A₂"	852	827	0.49	0.00	0.75	0.86
8	E'	3130	3037	25.44	25.99	0.75	0.86
8	E'	3130	3037	25.44	25.97	0.75	0.86
9	E'	1459	1416	1.01	4.87	0.75	0.86
9	E'	1459	1416	1.01	4.87	0.75	0.86
10	E'	1035	1004	8.43	1.11	0.75	0.86
10	E'	1035	1004	8.43	1.11	0.75	0.86
11	E'	877	851	18.96	8.82	0.75	0.86
11	E'	877	851	18.96	8.82	0.75	0.86
12	E"	3212	3116	0.00	100.86	0.75	0.86
12	E"	3212	3116	0.00	100.85	0.75	0.86
13	E"	1196	1161	0.00	1.16	0.75	0.86
13	E"	1196	1161	0.00	1.16	0.75	0.86
14	E"	732	711	0.00	0.46	0.75	0.86
14	E"	732	711	0.00	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.000
C2	0.756	-0.437	0.000
C3	-0.756	-0.437	0.000
H4	0.000	1.464	0.915
H5	1.268	-0.732	0.915
H6	-1.268	-0.732	0.915
H7	0.000	1.464	-0.915
H8	1.268	-0.732	-0.915
H9	-1.268	-0.732	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5123	1.5123	1.0895	2.2410	2.2410	1.0895	2.2410	2.2410
C2	1.5123		1.5123	2.2410	1.0895	2.2410	2.2410	1.0895	2.2410
C3	1.5123	1.5123		2.2410	2.2410	1.0895	2.2410	2.2410	1.0895
H4	1.0895	2.2410	2.2410		2.5360	2.5360	1.8305	3.1276	3.1276
H5	2.2410	1.0895	2.2410	2.5360		2.5360	3.1276	1.8305	3.1276
H6	2.2410	2.2410	1.0895	2.5360	2.5360		3.1276	3.1276	1.8305
H7	1.0895	2.2410	2.2410	1.8305	3.1276	3.1276		2.5360	2.5360
H8	2.2410	1.0895	2.2410	3.1276	1.8305	3.1276	2.5360		2.5360
H9	2.2410	2.2410	1.0895	3.1276	3.1276	1.8305	2.5360	2.5360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.020
C1	C2	H8	118.020	C1	C3	C2	60.000
C1	C3	H6	118.020	C1	C3	H9	118.020
C2	C1	C3	60.000	C2	C1	H4	118.020
C2	C1	H7	118.020	C2	C3	H6	118.020
C2	C3	H9	118.020	C3	C1	H4	118.020
C3	C1	H7	118.020	C3	C2	H5	118.020
C3	C2	H8	118.020	H4	C1	H7	114.299
H5	C2	H8	114.299	H6	C3	H9	114.299

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/aug-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	1.208
2	C	1.208
3	C	1.208
4	H	-0.604
5	H	-0.604
6	H	-0.604
7	H	-0.604
8	H	-0.604
9	H	-0.604

<r²>	44.272
(<r²>)^1/2	6.654

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)