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	hartrees
Energy at 0K	-193.055582
Energy at 298.15K	-193.062532
HF Energy	-193.055582
Nuclear repulsion energy	124.521497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3695	22.91
2	A	3251	3125	11.52
3	A	3234	3110	2.31
4	A	3155	3033	6.25
5	A	3145	3023	13.99
6	A	3107	2987	39.22
7	A	1503	1445	17.06
8	A	1444	1388	1.72
9	A	1418	1364	5.65
10	A	1304	1254	76.83
11	A	1243	1195	57.04
12	A	1196	1150	6.56
13	A	1191	1145	0.13
14	A	1125	1082	0.74
15	A	1065	1024	3.45
16	A	1051	1010	19.77
17	A	998	960	8.01
18	A	938	902	20.38
19	A	841	808	9.93
20	A	818	787	4.87
21	A	758	729	2.45
22	A	405	389	13.18
23	A	400	385	11.16
24	A	315	302	100.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.242	-0.014	0.476
C2	0.909	-0.740	-0.134
C3	0.886	0.771	-0.136
O4	-1.457	-0.111	-0.198
H5	-0.316	-0.018	1.565
H6	1.606	-1.254	0.520
H7	0.713	-1.236	-1.078
H8	1.565	1.308	0.518
H9	0.683	1.256	-1.085
H10	-1.913	0.729	-0.100

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4917	1.5039	1.3934	1.0908	2.2258	2.1959	2.2392	2.2141	1.9171
C2	1.4917		1.5113	2.4495	2.2150	1.0843	1.0842	2.2472	2.2224	3.1818
C3	1.5039	1.5113		2.5045	2.2262	2.2469	2.2240	1.0850	1.0848	2.7990
O4	1.3934	2.4495	2.5045		2.1022	3.3470	2.5982	3.4152	2.6897	0.9611
H5	1.0908	2.2150	2.2262	2.1022		2.5124	3.0862	2.5279	3.1042	2.4245
H6	2.2258	1.0843	2.2469	3.3470	2.5124		1.8295	2.5625	3.1184	4.0860
H7	2.1959	1.0842	2.2240	2.5982	3.0862	1.8295		3.1217	2.4923	3.4228
H8	2.2392	2.2472	1.0850	3.4152	2.5279	2.5625	3.1217		1.8303	3.5794
H9	2.2141	2.2224	1.0848	2.6897	3.1042	3.1184	2.4923	1.8303		2.8254
H10	1.9171	3.1818	2.7990	0.9611	2.4245	4.0860	3.4228	3.5794	2.8254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.101	C1	C2	H6	118.695
C1	C2	H7	116.069	C1	C3	C2	59.301
C1	C3	H8	118.862	C1	C3	H9	116.657
C1	O4	H10	107.598	C2	C1	C3	60.598
C2	C1	O4	116.172	C2	C1	H5	117.279
C2	C3	H8	118.974	C2	C3	H9	116.797
C3	C1	O4	119.589	C3	C1	H5	117.294
C3	C2	H6	118.993	C3	C2	H7	116.979
O4	C1	H5	115.064	H6	C2	H7	115.060
H8	C3	H9	115.026

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.111
2	C	-0.310
3	C	-0.338
4	O	-0.446
5	H	0.108
6	H	0.140
7	H	0.153
8	H	0.137
9	H	0.143
10	H	0.303

	x	y	z	Total
	0.277	1.253	0.589	1.412
CHELPG
AIM
ESP

	x	y	z
x	5.503	-0.186	0.075
y	-0.186	5.185	-0.004
z	0.075	-0.004	4.793

<r²>	72.813
(<r²>)^1/2	8.533

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)