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	hartrees
Energy at 0K	-117.912509
Energy at 298.15K
HF Energy	-117.912509
Nuclear repulsion energy	76.108408

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	3160	0.00	325.71	0.02	0.04
2	A₁'	1524	1524	0.00	2.91	0.06	0.12
3	A₁'	1234	1234	0.00	49.52	0.06	0.12
4	A₁"	1157	1157	0.00	0.00	0.75	0.86
5	A₂'	1091	1091	0.00	0.00	0.75	0.86
6	A₂"	3250	3250	25.36	0.00	0.75	0.86
7	A₂"	858	858	0.76	0.00	0.75	0.86
8	E'	3151	3151	21.90	28.14	0.75	0.86
8	E'	3151	3151	21.90	27.99	0.75	0.86
9	E'	1472	1472	1.48	5.04	0.75	0.86
9	E'	1472	1472	1.48	5.20	0.75	0.86
10	E'	1055	1055	8.42	1.02	0.75	0.86
10	E'	1055	1055	8.43	1.01	0.75	0.86
11	E'	909	909	20.88	6.05	0.75	0.86
11	E'	909	909	20.88	5.93	0.75	0.86
12	E"	3229	3229	0.00	91.92	0.75	0.86
12	E"	3229	3229	0.00	91.60	0.75	0.86
13	E"	1214	1214	0.00	1.10	0.75	0.86
13	E"	1214	1214	0.00	1.05	0.75	0.86
14	E"	742	742	0.00	0.45	0.75	0.86
14	E"	742	742	0.00	0.38	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		2.5125	2.5125	1.8159	3.1001	3.1001
H5	2.2205	1.0806	2.2205	2.5125		2.5125	3.1001	1.8159	3.1001
H6	2.2205	2.2205	1.0806	2.5125	2.5125		3.1001	3.1001	1.8159
H7	1.0806	2.2205	2.2205	1.8159	3.1001	3.1001		2.5125	2.5125
H8	2.2205	1.0806	2.2205	3.1001	1.8159	3.1001	2.5125		2.5125
H9	2.2205	2.2205	1.0806	3.1001	3.1001	1.8159	2.5125	2.5125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.005
C1	C2	H8	118.005	C1	C3	C2	60.000
C1	C3	H6	118.005	C1	C3	H9	118.005
C2	C1	C3	60.000	C2	C1	H4	118.005
C2	C1	H7	118.005	C2	C3	H6	118.005
C2	C3	H9	118.005	C3	C1	H4	118.005
C3	C1	H7	118.005	C3	C2	H5	118.005
C3	C2	H8	118.005	H4	C1	H7	114.334
H5	C2	H8	114.334	H6	C3	H9	114.334

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: mPW1PW91/daug-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	-0.798
2	C	-0.798
3	C	-0.798
4	H	0.399
5	H	0.399
6	H	0.399
7	H	0.399
8	H	0.399
9	H	0.399

<r²>	43.452
(<r²>)^1/2	6.592

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)