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	hartrees
Energy at 0K	-193.149172
Energy at 298.15K	-193.156059
HF Energy	-193.149172
Nuclear repulsion energy	123.753434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3632	18.55
2	A	3235	3129	18.57
3	A	3219	3114	2.92
4	A	3139	3036	9.07
5	A	3128	3026	20.42
6	A	3111	3009	35.33
7	A	1498	1449	13.36
8	A	1449	1401	1.59
9	A	1393	1348	10.45
10	A	1286	1244	64.12
11	A	1225	1185	49.50
12	A	1182	1143	0.25
13	A	1171	1132	12.35
14	A	1108	1072	1.69
15	A	1045	1011	3.14
16	A	1029	995	19.55
17	A	978	946	12.78
18	A	929	899	20.01
19	A	825	798	12.37
20	A	807	780	6.67
21	A	743	719	3.19
22	A	393	381	14.47
23	A	390	377	5.92
24	A	294	284	100.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	-0.012	0.485
C2	0.912	-0.745	-0.136
C3	0.891	0.775	-0.139
O4	-1.467	-0.112	-0.199
H5	-0.320	-0.016	1.575
H6	1.614	-1.260	0.518
H7	0.707	-1.243	-1.083
H8	1.577	1.312	0.516
H9	0.680	1.261	-1.091
H10	-1.931	0.733	-0.102

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4963	1.5086	1.4126	1.0935	2.2311	2.2045	2.2437	2.2228	1.9429
C2	1.4963		1.5208	2.4621	2.2310	1.0890	1.0887	2.2583	2.2340	3.2041
C3	1.5086	1.5208		2.5196	2.2430	2.2579	2.2353	1.0898	1.0893	2.8223
O4	1.4126	2.4621	2.5196		2.1149	3.3648	2.6042	3.4352	2.6998	0.9687
H5	1.0935	2.2310	2.2430	2.1149		2.5306	3.1019	2.5461	3.1210	2.4431
H6	2.2311	1.0890	2.2579	3.3648	2.5306		1.8400	2.5724	3.1333	4.1135
H7	2.2045	1.0887	2.2353	2.6042	3.1019	1.8400		3.1368	2.5039	3.4381
H8	2.2437	2.2583	1.0898	3.4352	2.5461	2.5724	3.1368		1.8410	3.6084
H9	2.2228	2.2340	1.0893	2.6998	3.1210	3.1333	2.5039	1.8410		2.8418
H10	1.9429	3.2041	2.8223	0.9687	2.4431	4.1135	3.4381	3.6084	2.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.995	C1	C2	H6	118.453
C1	C2	H7	116.138	C1	C3	C2	59.197
C1	C3	H8	118.533	C1	C3	H9	116.735
C1	O4	H10	107.899	C2	C1	C3	60.808
C2	C1	O4	115.611	C2	C1	H5	118.123
C2	C3	H8	118.849	C2	C3	H9	116.757
C3	C1	O4	119.164	C3	C1	H5	118.209
C3	C2	H6	118.869	C3	C2	H7	116.904
O4	C1	H5	114.507	H6	C2	H7	115.325
H8	C3	H9	115.316

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: TPSSh/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	1.116
2	C	0.769
3	C	0.746
4	O	-0.570
5	H	-0.429
6	H	-0.453
7	H	-0.414
8	H	-0.451
9	H	-0.438
10	H	0.125

	x	y	z	Total
	0.510	1.257	0.687	1.520
CHELPG
AIM
ESP

	x	y	z
x	6.739	-0.120	-0.046
y	-0.120	6.311	-0.009
z	-0.046	-0.009	5.723

<r²>	74.028
(<r²>)^1/2	8.604

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)