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	hartrees
Energy at 0K	-117.908581
Energy at 298.15K
HF Energy	-117.908581
Nuclear repulsion energy	76.049521

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'	3162	3017	0.00	288.52	0.03	0.05
2	A₁'	1529	1458	0.00	1.66	0.60	0.75
3	A₁'	1235	1178	0.00	35.01	0.07	0.13
4	A₁"	1158	1105	0.00	0.00	0.75	0.86
5	A₂'	1094	1043	0.00	0.00	0.75	0.86
6	A₂"	3255	3105	26.48	0.00	0.75	0.86
7	A₂"	864	825	0.63	0.00	0.75	0.86
8	E'	3155	3010	23.24	23.88	0.75	0.86
8	E'	3155	3010	23.25	23.88	0.75	0.86
9	E'	1476	1408	2.12	6.36	0.75	0.86
9	E'	1476	1408	2.12	6.36	0.75	0.86
10	E'	1060	1011	11.74	0.39	0.75	0.86
10	E'	1060	1011	11.74	0.39	0.75	0.86
11	E'	909	867	23.33	10.61	0.75	0.86
11	E'	909	867	23.33	10.60	0.75	0.86
12	E"	3234	3085	0.00	92.45	0.75	0.86
12	E"	3234	3085	0.00	92.45	0.75	0.86
13	E"	1218	1162	0.00	3.26	0.75	0.86
13	E"	1218	1162	0.00	3.26	0.75	0.86
14	E"	750	715	0.00	0.69	0.75	0.86
14	E"	750	715	0.00	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.865	0.000
C2	0.749	-0.433	0.000
C3	-0.749	-0.433	0.000
H4	0.000	1.452	0.909
H5	1.257	-0.726	0.909
H6	-1.257	-0.726	0.909
H7	0.000	1.452	-0.909
H8	1.257	-0.726	-0.909
H9	-1.257	-0.726	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4985	1.4985	1.0819	2.2224	2.2224	1.0819	2.2224	2.2224
C2	1.4985		1.4985	2.2224	1.0819	2.2224	2.2224	1.0819	2.2224
C3	1.4985	1.4985		2.2224	2.2224	1.0819	2.2224	2.2224	1.0819
H4	1.0819	2.2224	2.2224		2.5149	2.5149	1.8179	3.1031	3.1031
H5	2.2224	1.0819	2.2224	2.5149		2.5149	3.1031	1.8179	3.1031
H6	2.2224	2.2224	1.0819	2.5149	2.5149		3.1031	3.1031	1.8179
H7	1.0819	2.2224	2.2224	1.8179	3.1031	3.1031		2.5149	2.5149
H8	2.2224	1.0819	2.2224	3.1031	1.8179	3.1031	2.5149		2.5149
H9	2.2224	2.2224	1.0819	3.1031	3.1031	1.8179	2.5149	2.5149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.015
C1	C2	H8	118.015	C1	C3	C2	60.000
C1	C3	H6	118.015	C1	C3	H9	118.015
C2	C1	C3	60.000	C2	C1	H4	118.015
C2	C1	H7	118.015	C2	C3	H6	118.015
C2	C3	H9	118.015	C3	C1	H4	118.015
C3	C1	H7	118.015	C3	C2	H5	118.015
C3	C2	H8	118.015	H4	C1	H7	114.310
H5	C2	H8	114.310	H6	C3	H9	114.310

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: mPW1PW91/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	-0.280
2	C	-0.280
3	C	-0.280
4	H	0.140
5	H	0.140
6	H	0.140
7	H	0.140
8	H	0.140
9	H	0.140

<r²>	43.474
(<r²>)^1/2	6.594

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)