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	hartrees
Energy at 0K	-192.896204
Energy at 298.15K	-192.903005
HF Energy	-192.896204
Nuclear repulsion energy	123.269446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3660	17.40
2	A	3177	3158	11.85
3	A	3161	3142	2.29
4	A	3079	3060	6.68
5	A	3069	3051	14.46
6	A	3040	3022	33.76
7	A	1442	1433	18.17
8	A	1387	1379	2.85
9	A	1348	1340	6.66
10	A	1249	1241	58.51
11	A	1196	1188	51.08
12	A	1139	1133	14.99
13	A	1138	1131	0.26
14	A	1063	1056	2.04
15	A	999	993	6.10
16	A	986	980	23.42
17	A	951	945	10.26
18	A	901	895	18.50
19	A	806	801	10.88
20	A	786	781	6.03
21	A	726	721	3.13
22	A	393	391	7.51
23	A	386	384	11.71
24	A	287	286	98.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.010	0.484
C2	0.914	-0.749	-0.135
C3	0.896	0.777	-0.140
O4	-1.472	-0.112	-0.200
H5	-0.319	-0.014	1.583
H6	1.617	-1.270	0.524
H7	0.707	-1.250	-1.088
H8	1.585	1.319	0.520
H9	0.686	1.265	-1.099
H10	-1.936	0.738	-0.098

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5013	1.5143	1.4149	1.1022	2.2426	2.2138	2.2559	2.2330	1.9455
C2	1.5013		1.5256	2.4700	2.2390	1.0964	1.0964	2.2701	2.2441	3.2148
C3	1.5143	1.5256		2.5297	2.2516	2.2701	2.2455	1.0972	1.0968	2.8325
O4	1.4149	2.4700	2.5297		2.1257	3.3777	2.6139	3.4510	2.7132	0.9744
H5	1.1022	2.2390	2.2516	2.1257		2.5397	3.1174	2.5556	3.1371	2.4510
H6	2.2426	1.0964	2.2701	3.3777	2.5397		1.8515	2.5895	3.1515	4.1291
H7	2.2138	1.0964	2.2455	2.6139	3.1174	1.8515		3.1549	2.5149	3.4529
H8	2.2559	2.2701	1.0972	3.4510	2.5556	2.5895	3.1549		1.8528	3.6217
H9	2.2330	2.2441	1.0968	2.7132	3.1371	3.1515	2.5149	1.8528		2.8557
H10	1.9455	3.2148	2.8325	0.9744	2.4510	4.1291	3.4529	3.6217	2.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.030	C1	C2	H6	118.551
C1	C2	H7	116.040	C1	C3	C2	59.190
C1	C3	H8	118.629	C1	C3	H9	116.655
C1	O4	H10	107.597	C2	C1	C3	60.780
C2	C1	O4	115.736	C2	C1	H5	117.815
C2	C3	H8	118.987	C2	C3	H9	116.736
C3	C1	O4	119.411	C3	C1	H5	117.892
C3	C2	H6	119.043	C3	C2	H7	116.890
O4	C1	H5	114.667	H6	C2	H7	115.212
H8	C3	H9	115.237

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/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	1.179
2	C	0.952
3	C	0.920
4	O	-0.511
5	H	-0.513
6	H	-0.551
7	H	-0.503
8	H	-0.549
9	H	-0.529
10	H	0.105

	x	y	z	Total
	0.462	1.237	0.665	1.479
CHELPG
AIM
ESP

	x	y	z
x	7.020	-0.117	-0.047
y	-0.117	6.552	-0.013
z	-0.047	-0.013	5.974

<r²>	74.665
(<r²>)^1/2	8.641

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)