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	hartrees
Energy at 0K	-192.031784
Energy at 298.15K	-192.038704
HF Energy	-192.031784
Nuclear repulsion energy	122.880497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3327	0.39
2	A	3271	3156	10.00
3	A	3253	3139	2.09
4	A	3174	3063	4.36
5	A	3164	3053	9.66
6	A	3125	3016	39.95
7	A	1517	1464	7.23
8	A	1495	1442	5.69
9	A	1437	1387	2.59
10	A	1305	1259	59.57
11	A	1211	1169	0.32
12	A	1180	1139	5.72
13	A	1177	1135	60.68
14	A	1150	1110	0.39
15	A	1094	1056	4.79
16	A	1064	1027	32.23
17	A	958	924	12.83
18	A	904	872	21.40
19	A	832	803	9.38
20	A	807	779	3.62
21	A	756	729	5.23
22	A	391	377	25.59
23	A	372	359	14.08
24	A	339	327	116.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	-0.001	0.496
C2	0.908	-0.758	-0.135
C3	0.908	0.776	-0.148
O4	-1.480	-0.111	-0.200
H5	-0.282	0.007	1.583
H6	1.609	-1.275	0.508
H7	0.666	-1.244	-1.072
H8	1.605	1.299	0.496
H9	0.691	1.245	-1.100
H10	-1.959	0.755	-0.091

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5070	1.5231	1.4328	1.0882	2.2390	2.1926	2.2502	2.2254	1.9746
C2	1.5070		1.5336	2.4748	2.2258	1.0826	1.0826	2.2610	2.2339	3.2423
C3	1.5231	1.5336		2.5480	2.2375	2.2644	2.2337	1.0832	1.0831	2.8679
O4	1.4328	2.4748	2.5480		2.1511	3.3759	2.5779	3.4620	2.7131	0.9963
H5	1.0882	2.2258	2.2375	2.1511		2.5254	3.0839	2.5319	3.1110	2.4847
H6	2.2390	1.0826	2.2644	3.3759	2.5254		1.8399	2.5739	3.1273	4.1488
H7	2.1926	1.0826	2.2337	2.5779	3.0839	1.8399		3.1309	2.4892	3.4420
H8	2.2502	2.2610	1.0832	3.4620	2.5319	2.5739	3.1309		1.8397	3.6521
H9	2.2254	2.2339	1.0831	2.7131	3.1110	3.1273	2.4892	1.8397		2.8772
H10	1.9746	3.2423	2.8679	0.9963	2.4847	4.1488	3.4420	3.6521	2.8772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.114	C1	C2	H6	118.759
C1	C2	H7	114.713	C1	C3	C2	59.078
C1	C3	H8	118.420	C1	C3	H9	116.253
C1	O4	H10	107.390	C2	C1	C3	60.808
C2	C1	O4	114.643	C2	C1	H5	117.195
C2	C3	H8	118.533	C2	C3	H9	116.169
C3	C1	O4	119.053	C3	C1	H5	116.950
C3	C2	H6	118.881	C3	C2	H7	116.188
O4	C1	H5	116.469	H6	C2	H7	116.370
H8	C3	H9	116.259

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: B3LYPultrafine/3-21G

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	0.001
2	C	-0.395
3	C	-0.419
4	O	-0.540
5	H	0.185
6	H	0.200
7	H	0.225
8	H	0.196
9	H	0.211
10	H	0.336

	x	y	z	Total
	0.350	1.452	0.701	1.650
CHELPG
AIM
ESP

	x	y	z
x	4.985	-0.295	0.203
y	-0.295	4.609	0.023
z	0.203	0.023	4.185

<r²>	74.441
(<r²>)^1/2	8.628

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)