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	hartrees
Energy at 0K	-193.186285
Energy at 298.15K	-193.193241
HF Energy	-193.186285
Nuclear repulsion energy	124.393928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3675	24.34
2	A	3223	3116	14.15
3	A	3207	3100	2.50
4	A	3136	3031	7.54
5	A	3127	3023	15.62
6	A	3101	2997	35.39
7	A	1504	1453	13.59
8	A	1458	1410	2.20
9	A	1415	1367	7.50
10	A	1297	1254	66.14
11	A	1225	1184	66.82
12	A	1196	1156	0.18
13	A	1186	1147	8.37
14	A	1130	1092	0.88
15	A	1071	1035	1.40
16	A	1045	1010	23.25
17	A	982	950	14.86
18	A	927	896	21.74
19	A	835	807	9.62
20	A	816	789	6.70
21	A	755	730	4.79
22	A	410	397	9.41
23	A	404	390	12.32
24	A	307	296	107.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	-0.013	0.479
C2	0.910	-0.742	-0.134
C3	0.887	0.773	-0.137
O4	-1.461	-0.111	-0.198
H5	-0.314	-0.018	1.562
H6	1.606	-1.253	0.514
H7	0.710	-1.236	-1.074
H8	1.567	1.306	0.513
H9	0.682	1.256	-1.082
H10	-1.930	0.723	-0.097

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4892	1.5021	1.4035	1.0857	2.2205	2.1911	2.2337	2.2104	1.9355
C2	1.4892		1.5144	2.4541	2.2131	1.0805	1.0804	2.2460	2.2223	3.1958
C3	1.5021	1.5144		2.5099	2.2253	2.2461	2.2234	1.0812	1.0809	2.8184
O4	1.4035	2.4541	2.5099		2.1024	3.3497	2.5977	3.4180	2.6910	0.9624
H5	1.0857	2.2131	2.2253	2.1024		2.5122	3.0790	2.5277	3.0984	2.4313
H6	2.2205	1.0805	2.2461	3.3497	2.5122		1.8239	2.5597	3.1139	4.0972
H7	2.1911	1.0804	2.2234	2.5977	3.0790	1.8239		3.1169	2.4916	3.4301
H8	2.2337	2.2460	1.0812	3.4180	2.5277	2.5597	3.1169		1.8246	3.5976
H9	2.2104	2.2223	1.0809	2.6910	3.0984	3.1139	2.4916	1.8246		2.8421
H10	1.9355	3.1958	2.8184	0.9624	2.4313	4.0972	3.4301	3.5976	2.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.006	C1	C2	H6	118.697
C1	C2	H7	116.097	C1	C3	C2	59.166
C1	C3	H8	118.786	C1	C3	H9	116.741
C1	O4	H10	108.345	C2	C1	C3	60.829
C2	C1	O4	116.035	C2	C1	H5	117.662
C2	C3	H8	118.890	C2	C3	H9	116.814
C3	C1	O4	119.450	C3	C1	H5	117.713
C3	C2	H6	118.945	C3	C2	H7	116.942
O4	C1	H5	114.658	H6	C2	H7	115.129
H8	C3	H9	115.112

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.091
2	C	-0.208
3	C	-0.248
4	O	-0.335
5	H	0.082
6	H	0.106
7	H	0.108
8	H	0.099
9	H	0.108
10	H	0.199

	x	y	z	Total
	0.353	1.263	0.666	1.471
CHELPG
AIM
ESP

	x	y	z
x	6.075	-0.172	0.006
y	-0.172	5.770	-0.000
z	0.006	-0.000	5.242

<r²>	73.437
(<r²>)^1/2	8.570

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)