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	hartrees
Energy at 0K	-117.912378
Energy at 298.15K
HF Energy	-117.912378
Nuclear repulsion energy	76.109259

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'	3160	3028	0.00	327.02	0.02	0.04
2	A₁'	1523	1460	0.00	2.07	0.17	0.29
3	A₁'	1234	1183	0.00	42.18	0.06	0.11
4	A₁"	1157	1109	0.00	0.00	0.75	0.86
5	A₂'	1093	1047	0.00	0.00	0.75	0.86
6	A₂"	3251	3114	25.48	0.00	0.75	0.86
7	A₂"	858	822	0.77	0.00	0.75	0.86
8	E'	3152	3020	21.95	23.73	0.75	0.86
8	E'	3152	3020	21.95	23.60	0.75	0.86
9	E'	1472	1410	1.47	4.57	0.75	0.86
9	E'	1472	1410	1.47	4.57	0.75	0.86
10	E'	1056	1011	8.38	1.04	0.75	0.86
10	E'	1056	1011	8.38	1.07	0.75	0.86
11	E'	909	871	20.79	6.69	0.75	0.86
11	E'	909	871	20.79	6.77	0.75	0.86
12	E"	3229	3094	0.00	94.73	0.75	0.86
12	E"	3229	3094	0.00	94.95	0.75	0.86
13	E"	1214	1163	0.00	1.04	0.75	0.86
13	E"	1214	1163	0.00	1.07	0.75	0.86
14	E"	742	711	0.00	0.49	0.75	0.86
14	E"	742	711	0.00	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.865	0.000
C2	0.749	-0.432	0.000
C3	-0.749	-0.432	0.000
H4	0.000	1.451	0.908
H5	1.256	-0.725	0.908
H6	-1.256	-0.725	0.908
H7	0.000	1.451	-0.908
H8	1.256	-0.725	-0.908
H9	-1.256	-0.725	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4977	1.4977	1.0806	2.2205	2.2205	1.0806	2.2205	2.2205
C2	1.4977		1.4977	2.2205	1.0806	2.2205	2.2205	1.0806	2.2205
C3	1.4977	1.4977		2.2205	2.2205	1.0806	2.2205	2.2205	1.0806
H4	1.0806	2.2205	2.2205		2.5126	2.5126	1.8159	3.1001	3.1001
H5	2.2205	1.0806	2.2205	2.5126		2.5126	3.1001	1.8159	3.1001
H6	2.2205	2.2205	1.0806	2.5126	2.5126		3.1001	3.1001	1.8159
H7	1.0806	2.2205	2.2205	1.8159	3.1001	3.1001		2.5126	2.5126
H8	2.2205	1.0806	2.2205	3.1001	1.8159	3.1001	2.5126		2.5126
H9	2.2205	2.2205	1.0806	3.1001	3.1001	1.8159	2.5126	2.5126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.008
C1	C2	H8	118.008	C1	C3	C2	60.000
C1	C3	H6	118.008	C1	C3	H9	118.008
C2	C1	C3	60.000	C2	C1	H4	118.008
C2	C1	H7	118.008	C2	C3	H6	118.008
C2	C3	H9	118.008	C3	C1	H4	118.008
C3	C1	H7	118.008	C3	C2	H5	118.008
C3	C2	H8	118.008	H4	C1	H7	114.328
H5	C2	H8	114.328	H6	C3	H9	114.328

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.470
2	C	-0.470
3	C	-0.470
4	H	0.235
5	H	0.235
6	H	0.235
7	H	0.235
8	H	0.235
9	H	0.235

<r²>	43.451
(<r²>)^1/2	6.592

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)