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	hartrees
Energy at 0K	-193.133909
Energy at 298.15K	-193.140928
HF Energy	-193.133909
Nuclear repulsion energy	124.804591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3688	28.85
2	A	3258	3108	10.00
3	A	3242	3093	2.43
4	A	3165	3019	6.39
5	A	3155	3010	13.06
6	A	3132	2988	31.84
7	A	1516	1447	18.81
8	A	1459	1391	3.88
9	A	1424	1359	7.07
10	A	1303	1243	56.93
11	A	1248	1190	70.82
12	A	1205	1149	6.40
13	A	1201	1146	0.25
14	A	1134	1082	0.94
15	A	1077	1028	2.64
16	A	1059	1011	26.80
17	A	1004	958	11.28
18	A	948	904	26.39
19	A	849	810	11.33
20	A	830	792	8.09
21	A	769	733	3.88
22	A	418	398	15.01
23	A	412	393	10.57
24	A	326	311	119.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	-0.016	0.477
C2	0.907	-0.737	-0.136
C3	0.882	0.770	-0.135
O4	-1.455	-0.111	-0.196
H5	-0.314	-0.023	1.561
H6	1.604	-1.248	0.515
H7	0.708	-1.232	-1.077
H8	1.561	1.302	0.519
H9	0.679	1.256	-1.081
H10	-1.912	0.728	-0.101

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4842	1.4976	1.3956	1.0871	2.2151	2.1875	2.2287	2.2088	1.9222
C2	1.4842		1.5074	2.4442	2.2093	1.0817	1.0815	2.2396	2.2174	3.1770
C3	1.4976	1.5074		2.4984	2.2218	2.2390	2.2188	1.0823	1.0822	2.7945
O4	1.3956	2.4442	2.4984		2.0974	3.3402	2.5904	3.4061	2.6834	0.9600
H5	1.0871	2.2093	2.2218	2.0974		2.5050	3.0767	2.5209	3.0980	2.4251
H6	2.2151	1.0817	2.2390	3.3402	2.5050		1.8268	2.5501	3.1093	4.0799
H7	2.1875	1.0815	2.2188	2.5904	3.0767	1.8268		3.1135	2.4874	3.4140
H8	2.2287	2.2396	1.0823	3.4061	2.5209	2.5501	3.1135		1.8271	3.5737
H9	2.2088	2.2174	1.0822	2.6834	3.0980	3.1093	2.4874	1.8271		2.8189
H10	1.9222	3.1770	2.7945	0.9600	2.4251	4.0799	3.4140	3.5737	2.8189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.072	C1	C2	H6	118.533
C1	C2	H7	116.101	C1	C3	C2	59.198
C1	C3	H8	118.626	C1	C3	H9	116.867
C1	O4	H10	107.947	C2	C1	C3	60.730
C2	C1	O4	116.114	C2	C1	H5	117.625
C2	C3	H8	118.810	C2	C3	H9	116.846
C3	C1	O4	119.389	C3	C1	H5	117.670
C3	C2	H6	118.803	C3	C2	H7	117.020
O4	C1	H5	114.738	H6	C2	H7	115.240
H8	C3	H9	115.151

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: mPW1PW91/TZVP

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	-0.072
2	C	-0.257
3	C	-0.307
4	O	-0.337
5	H	0.129
6	H	0.144
7	H	0.149
8	H	0.136
9	H	0.149
10	H	0.265

	x	y	z	Total
	0.418	1.370	0.700	1.594
CHELPG
AIM
ESP

	x	y	z
x	5.941	-0.146	0.022
y	-0.146	5.677	-0.003
z	0.022	-0.003	5.153

<r²>	72.886
(<r²>)^1/2	8.537

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)