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	hartrees
Energy at 0K	-192.884437
Energy at 298.15K	-192.891279
HF Energy	-192.884437
Nuclear repulsion energy	123.390462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3657	18.69
2	A	3178	3141	10.33
3	A	3162	3126	2.77
4	A	3085	3049	7.21
5	A	3075	3040	14.13
6	A	3045	3010	35.40
7	A	1457	1440	17.97
8	A	1406	1390	2.81
9	A	1361	1345	12.32
10	A	1247	1233	42.20
11	A	1196	1182	71.68
12	A	1153	1139	0.77
13	A	1152	1139	13.85
14	A	1076	1064	2.11
15	A	1020	1009	4.43
16	A	1003	992	31.81
17	A	962	951	12.48
18	A	906	896	23.45
19	A	815	805	11.73
20	A	795	785	7.57
21	A	734	725	3.85
22	A	396	391	11.08
23	A	391	387	13.62
24	A	314	310	117.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.010	0.484
C2	0.912	-0.748	-0.135
C3	0.897	0.776	-0.139
O4	-1.471	-0.111	-0.200
H5	-0.320	-0.016	1.580
H6	1.613	-1.271	0.521
H7	0.705	-1.247	-1.086
H8	1.586	1.315	0.519
H9	0.693	1.264	-1.096
H10	-1.936	0.740	-0.099

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4996	1.5138	1.4140	1.0992	2.2402	2.2099	2.2540	2.2325	1.9461
C2	1.4996		1.5240	2.4674	2.2349	1.0935	1.0935	2.2668	2.2405	3.2135
C3	1.5138	1.5240		2.5292	2.2496	2.2667	2.2417	1.0943	1.0940	2.8333
O4	1.4140	2.4674	2.5292		2.1217	3.3734	2.6101	3.4486	2.7156	0.9751
H5	1.0992	2.2349	2.2496	2.1217		2.5372	3.1104	2.5551	3.1344	2.4499
H6	2.2402	1.0935	2.2667	3.3734	2.5372		1.8456	2.5864	3.1445	4.1266
H7	2.2099	1.0935	2.2417	2.6101	3.1104	1.8456		3.1487	2.5108	3.4496
H8	2.2540	2.2668	1.0943	3.4486	2.5551	2.5864	3.1487		1.8461	3.6212
H9	2.2325	2.2405	1.0940	2.7156	3.1344	3.1445	2.5108	1.8461		2.8596
H10	1.9461	3.2135	2.8333	0.9751	2.4499	4.1266	3.4496	3.6212	2.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.081	C1	C2	H6	118.679
C1	C2	H7	116.026	C1	C3	C2	59.161
C1	C3	H8	118.709	C1	C3	H9	116.845
C1	O4	H10	107.676	C2	C1	C3	60.758
C2	C1	O4	115.715	C2	C1	H5	117.807
C2	C3	H8	119.030	C2	C3	H9	116.747
C3	C1	O4	119.469	C3	C1	H5	117.974
C3	C2	H6	119.077	C3	C2	H7	116.883
O4	C1	H5	114.599	H6	C2	H7	115.108
H8	C3	H9	115.053

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.155
2	C	-0.249
3	C	-0.328
4	O	-0.471
5	H	0.156
6	H	0.170
7	H	0.187
8	H	0.167
9	H	0.180
10	H	0.342

	x	y	z	Total
	0.480	1.382	0.735	1.637
CHELPG
AIM
ESP

	x	y	z
x	6.441	-0.087	-0.046
y	-0.087	6.037	-0.017
z	-0.046	-0.017	5.501

<r²>	74.524
(<r²>)^1/2	8.633

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)