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	hartrees
Energy at 0K	-193.092604
Energy at 298.15K	-193.099554
HF Energy	-193.092604
Nuclear repulsion energy	124.345772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3702	31.17
2	A	3269	3133	11.85
3	A	3254	3118	2.25
4	A	3170	3037	6.07
5	A	3160	3028	15.05
6	A	3143	3012	30.09
7	A	1507	1444	20.88
8	A	1441	1381	3.10
9	A	1406	1347	7.62
10	A	1299	1245	76.30
11	A	1248	1196	50.98
12	A	1191	1142	8.84
13	A	1183	1134	0.25
14	A	1114	1068	1.58
15	A	1052	1008	4.83
16	A	1041	998	19.93
17	A	993	952	9.17
18	A	942	903	21.96
19	A	839	804	11.67
20	A	818	784	6.79
21	A	756	724	3.23
22	A	409	392	11.15
23	A	402	385	9.58
24	A	301	288	106.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.015	0.479
C2	0.911	-0.740	-0.136
C3	0.884	0.773	-0.136
O4	-1.458	-0.112	-0.197
H5	-0.317	-0.023	1.569
H6	1.611	-1.254	0.518
H7	0.711	-1.237	-1.083
H8	1.565	1.311	0.522
H9	0.676	1.262	-1.086
H10	-1.921	0.726	-0.105

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4907	1.5026	1.3990	1.0926	2.2255	2.1983	2.2379	2.2167	1.9298
C2	1.4907		1.5137	2.4516	2.2202	1.0877	1.0875	2.2510	2.2278	3.1886
C3	1.5026	1.5137		2.5048	2.2322	2.2506	2.2293	1.0884	1.0881	2.8052
O4	1.3990	2.4516	2.5048		2.1044	3.3524	2.5995	3.4175	2.6891	0.9616
H5	1.0926	2.2202	2.2322	2.1044		2.5174	3.0923	2.5332	3.1118	2.4359
H6	2.2255	1.0877	2.2506	3.3524	2.5174		1.8368	2.5647	3.1262	4.0967
H7	2.1983	1.0875	2.2293	2.5995	3.0923	1.8368		3.1299	2.4992	3.4261
H8	2.2379	2.2510	1.0884	3.4175	2.5332	2.5647	3.1299		1.8375	3.5891
H9	2.2167	2.2278	1.0881	2.6891	3.1118	3.1262	2.4992	1.8375		2.8269
H10	1.9298	3.1886	2.8052	0.9616	2.4359	4.0967	3.4261	3.5891	2.8269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.010	C1	C2	H6	118.504
C1	C2	H7	116.122	C1	C3	C2	59.234
C1	C3	H8	118.601	C1	C3	H9	116.752
C1	O4	H10	108.241	C2	C1	C3	60.756
C2	C1	O4	116.038	C2	C1	H5	117.682
C2	C3	H8	118.870	C2	C3	H9	116.845
C3	C1	O4	119.322	C3	C1	H5	117.801
C3	C2	H6	118.886	C3	C2	H7	117.020
O4	C1	H5	114.698	H6	C2	H7	115.216
H8	C3	H9	115.186

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: mPW1PW91/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	1.113
2	C	0.741
3	C	0.718
4	O	-0.570
5	H	-0.412
6	H	-0.440
7	H	-0.404
8	H	-0.438
9	H	-0.429
10	H	0.121

	x	y	z	Total
	0.474	1.281	0.681	1.526
CHELPG
AIM
ESP

	x	y	z
x	6.529	-0.115	-0.055
y	-0.115	6.171	-0.008
z	-0.055	-0.008	5.591

<r²>	73.424
(<r²>)^1/2	8.569

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)