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	hartrees
Energy at 0K	-193.020224
Energy at 298.15K	-193.027065
HF Energy	-193.020224
Nuclear repulsion energy	123.443271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3716	15.75
2	A	3187	3187	20.55
3	A	3170	3170	3.05
4	A	3088	3088	10.67
5	A	3079	3079	21.53
6	A	3053	3053	40.93
7	A	1459	1459	14.13
8	A	1412	1412	1.75
9	A	1365	1365	8.92
10	A	1267	1267	58.73
11	A	1199	1199	50.54
12	A	1155	1155	0.33
13	A	1146	1146	16.06
14	A	1079	1079	1.73
15	A	1015	1015	3.77
16	A	998	998	22.53
17	A	955	955	13.36
18	A	909	909	19.05
19	A	813	813	11.89
20	A	796	796	6.40
21	A	735	735	4.20
22	A	400	400	7.36
23	A	391	391	11.98
24	A	289	289	97.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	-0.013	0.484
C2	0.915	-0.746	-0.137
C3	0.893	0.777	-0.138
O4	-1.473	-0.113	-0.197
H5	-0.317	-0.020	1.578
H6	1.618	-1.264	0.520
H7	0.714	-1.244	-1.089
H8	1.577	1.317	0.522
H9	0.683	1.266	-1.093
H10	-1.926	0.740	-0.108

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4990	1.5113	1.4164	1.0978	2.2358	2.2107	2.2488	2.2280	1.9431
C2	1.4990		1.5235	2.4721	2.2337	1.0925	1.0922	2.2645	2.2390	3.2066
C3	1.5113	1.5235		2.5285	2.2458	2.2638	2.2406	1.0933	1.0927	2.8190
O4	1.4164	2.4721	2.5285		2.1214	3.3756	2.6191	3.4449	2.7112	0.9693
H5	1.0978	2.2337	2.2458	2.1214		2.5315	3.1102	2.5476	3.1283	2.4520
H6	2.2358	1.0925	2.2638	3.3756	2.5315		1.8451	2.5808	3.1422	4.1191
H7	2.2107	1.0922	2.2406	2.6191	3.1102	1.8451		3.1456	2.5097	3.4449
H8	2.2488	2.2645	1.0933	3.4449	2.5476	2.5808	3.1456		1.8466	3.6060
H9	2.2280	2.2390	1.0927	2.7112	3.1283	3.1422	2.5097	1.8466		2.8375
H10	1.9431	3.2066	2.8190	0.9693	2.4520	4.1191	3.4449	3.6060	2.8375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.999	C1	C2	H6	118.404
C1	C2	H7	116.239	C1	C3	C2	59.197
C1	C3	H8	118.518	C1	C3	H9	116.734
C1	O4	H10	107.596	C2	C1	C3	60.804
C2	C1	O4	115.956	C2	C1	H5	117.841
C2	C3	H8	118.933	C2	C3	H9	116.746
C3	C1	O4	119.425	C3	C1	H5	117.931
C3	C2	H6	118.926	C3	C2	H7	116.920
O4	C1	H5	114.484	H6	C2	H7	115.247
H8	C3	H9	115.280

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: B97D3/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	1.189
2	C	0.948
3	C	0.918
4	O	-0.537
5	H	-0.513
6	H	-0.543
7	H	-0.502
8	H	-0.541
9	H	-0.527
10	H	0.108

	x	y	z	Total
	0.514	1.244	0.652	1.496
CHELPG
AIM
ESP

	x	y	z
x	6.938	-0.117	-0.050
y	-0.117	6.488	-0.012
z	-0.050	-0.012	5.897

<r²>	74.454
(<r²>)^1/2	8.629

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)