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	hartrees
Energy at 0K	-193.048742
Energy at 298.15K	-193.055685
HF Energy	-193.048742
Nuclear repulsion energy	124.599272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3701	31.91
2	A	3275	3138	11.27
3	A	3260	3123	2.25
4	A	3176	3042	5.89
5	A	3166	3032	14.43
6	A	3149	3016	29.79
7	A	1506	1443	22.47
8	A	1434	1374	3.01
9	A	1402	1343	7.83
10	A	1294	1240	77.96
11	A	1249	1196	46.80
12	A	1190	1140	10.26
13	A	1179	1129	0.21
14	A	1110	1063	1.57
15	A	1050	1005	8.22
16	A	1041	997	15.32
17	A	994	952	8.86
18	A	946	906	21.92
19	A	840	804	12.90
20	A	816	781	6.03
21	A	753	722	2.70
22	A	404	387	14.36
23	A	399	382	7.19
24	A	303	291	105.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	-0.015	0.480
C2	0.908	-0.738	-0.137
C3	0.881	0.771	-0.136
O4	-1.455	-0.112	-0.196
H5	-0.314	-0.023	1.568
H6	1.610	-1.251	0.515
H7	0.704	-1.234	-1.081
H8	1.563	1.308	0.519
H9	0.669	1.258	-1.084
H10	-1.917	0.726	-0.106

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4872	1.4987	1.3975	1.0909	2.2212	2.1922	2.2331	2.2104	1.9287
C2	1.4872		1.5098	2.4455	2.2163	1.0860	1.0859	2.2461	2.2224	3.1824
C3	1.4987	1.5098		2.4985	2.2281	2.2458	2.2240	1.0867	1.0865	2.7993
O4	1.3975	2.4455	2.4985		2.1027	3.3459	2.5893	3.4108	2.6790	0.9608
H5	1.0909	2.2163	2.2281	2.1027		2.5135	3.0856	2.5289	3.1050	2.4357
H6	2.2212	1.0860	2.2458	3.3459	2.5135		1.8350	2.5594	3.1202	4.0904
H7	2.1922	1.0859	2.2240	2.5893	3.0856	1.8350		3.1239	2.4923	3.4151
H8	2.2331	2.2461	1.0867	3.4108	2.5289	2.5594	3.1239		1.8356	3.5833
H9	2.2104	2.2224	1.0865	2.6790	3.1050	3.1202	2.4923	1.8356		2.8161
H10	1.9287	3.1824	2.7993	0.9608	2.4357	4.0904	3.4151	3.5833	2.8161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.002	C1	C2	H6	118.522
C1	C2	H7	115.979	C1	C3	C2	59.251
C1	C3	H8	118.610	C1	C3	H9	116.623
C1	O4	H10	108.309	C2	C1	C3	60.747
C2	C1	O4	115.903	C2	C1	H5	117.736
C2	C3	H8	118.876	C2	C3	H9	116.801
C3	C1	O4	119.194	C3	C1	H5	117.865
C3	C2	H6	118.898	C3	C2	H7	116.976
O4	C1	H5	114.787	H6	C2	H7	115.312
H8	C3	H9	115.274

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: B1B95/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	1.141
2	C	0.910
3	C	0.884
4	O	-0.532
5	H	-0.488
6	H	-0.516
7	H	-0.480
8	H	-0.513
9	H	-0.508
10	H	0.101

	x	y	z	Total
	0.474	1.281	0.680	1.526
CHELPG
AIM
ESP

	x	y	z
x	6.525	-0.118	-0.048
y	-0.118	6.173	-0.008
z	-0.048	-0.008	5.604

<r²>	73.165
(<r²>)^1/2	8.554

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)