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	hartrees
Energy at 0K	-192.896953
Energy at 298.15K	-192.903933
HF Energy	-192.896953
Nuclear repulsion energy	124.456167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3680	29.27
2	A	3264	3139	8.07
3	A	3249	3124	2.38
4	A	3162	3040	4.21
5	A	3151	3030	11.35
6	A	3117	2997	38.01
7	A	1507	1449	25.10
8	A	1415	1361	3.20
9	A	1406	1352	3.25
10	A	1308	1257	101.96
11	A	1250	1202	36.29
12	A	1199	1153	7.18
13	A	1181	1135	0.12
14	A	1112	1070	0.85
15	A	1054	1014	10.80
16	A	1048	1007	10.56
17	A	997	958	8.67
18	A	947	910	23.98
19	A	846	813	11.21
20	A	816	785	4.95
21	A	760	730	2.82
22	A	408	392	15.67
23	A	403	388	11.48
24	A	330	317	102.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	-0.012	0.479
C2	0.906	-0.741	-0.133
C3	0.884	0.771	-0.138
O4	-1.453	-0.112	-0.199
H5	-0.312	-0.014	1.575
H6	1.611	-1.257	0.521
H7	0.696	-1.240	-1.081
H8	1.574	1.310	0.515
H9	0.671	1.255	-1.094
H10	-1.912	0.730	-0.086

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4906	1.5034	1.3922	1.0984	2.2321	2.1951	2.2461	2.2158	1.9135
C2	1.4906		1.5114	2.4425	2.2204	1.0915	1.0916	2.2522	2.2267	3.1793
C3	1.5034	1.5114		2.4990	2.2318	2.2528	2.2284	1.0922	1.0921	2.7970
O4	1.3922	2.4425	2.4990		2.1118	3.3494	2.5822	3.4196	2.6791	0.9656
H5	1.0984	2.2204	2.2318	2.1118		2.5208	3.0940	2.5366	3.1140	2.4231
H6	2.2321	1.0915	2.2528	3.3494	2.5208		1.8447	2.5682	3.1304	4.0901
H7	2.1951	1.0916	2.2284	2.5822	3.0940	1.8447		3.1336	2.4943	3.4165
H8	2.2461	2.2522	1.0922	3.4196	2.5366	2.5682	3.1336		1.8452	3.5844
H9	2.2158	2.2267	1.0921	2.6791	3.1140	3.1304	2.4943	1.8452		2.8219
H10	1.9135	3.1793	2.7970	0.9656	2.4231	4.0901	3.4165	3.5844	2.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.099	C1	C2	H6	118.831
C1	C2	H7	115.574	C1	C3	C2	59.267
C1	C3	H8	118.994	C1	C3	H9	116.336
C1	O4	H10	107.104	C2	C1	C3	60.634
C2	C1	O4	115.785	C2	C1	H5	117.297
C2	C3	H8	118.889	C2	C3	H9	116.656
C3	C1	O4	119.265	C3	C1	H5	117.296
C3	C2	H6	119.000	C3	C2	H7	116.842
O4	C1	H5	115.468	H6	C2	H7	115.350
H8	C3	H9	115.288

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: PBE1PBE/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	0.030
2	C	-0.063
3	C	-0.087
4	O	-0.253
5	H	0.022
6	H	0.050
7	H	0.058
8	H	0.047
9	H	0.048
10	H	0.149

	x	y	z	Total
	0.192	1.273	0.642	1.439
CHELPG
AIM
ESP

	x	y	z
x	5.453	-0.202	0.085
y	-0.202	5.188	0.007
z	0.085	0.007	4.803

<r²>	72.946
(<r²>)^1/2	8.541

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)