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	hartrees
Energy at 0K	-192.944526
Energy at 298.15K	-192.951354
HF Energy	-192.944526
Nuclear repulsion energy	123.756864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3646	19.10
2	A	3160	3125	10.60
3	A	3144	3109	2.03
4	A	3071	3037	6.50
5	A	3062	3028	13.49
6	A	3029	2995	31.66
7	A	1445	1429	16.36
8	A	1399	1384	2.73
9	A	1358	1343	7.47
10	A	1252	1238	49.76
11	A	1192	1179	61.44
12	A	1151	1138	0.24
13	A	1146	1133	15.04
14	A	1080	1068	1.70
15	A	1018	1007	2.19
16	A	996	985	28.45
17	A	956	946	12.56
18	A	903	893	18.67
19	A	809	800	10.89
20	A	791	782	6.51
21	A	729	721	3.51
22	A	395	391	8.01
23	A	391	386	10.73
24	A	291	287	99.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	-0.010	0.480
C2	0.912	-0.745	-0.134
C3	0.894	0.773	-0.139
O4	-1.469	-0.111	-0.199
H5	-0.315	-0.014	1.572
H6	1.609	-1.264	0.522
H7	0.710	-1.242	-1.081
H8	1.577	1.312	0.517
H9	0.688	1.257	-1.093
H10	-1.937	0.733	-0.092

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4948	1.5079	1.4116	1.0948	2.2312	2.2022	2.2444	2.2215	1.9429
C2	1.4948		1.5186	2.4646	2.2249	1.0888	1.0890	2.2581	2.2315	3.2101
C3	1.5079	1.5186		2.5239	2.2380	2.2581	2.2324	1.0896	1.0894	2.8320
O4	1.4116	2.4646	2.5239		2.1164	3.3652	2.6082	3.4378	2.7066	0.9715
H5	1.0948	2.2249	2.2380	2.1164		2.5236	3.0984	2.5401	3.1185	2.4412
H6	2.2312	1.0888	2.2581	3.3652	2.5236		1.8388	2.5764	3.1325	4.1162
H7	2.2022	1.0890	2.2324	2.6082	3.0984	1.8388		3.1355	2.4992	3.4475
H8	2.2444	2.2581	1.0896	3.4378	2.5401	2.5764	3.1355		1.8399	3.6136
H9	2.2215	2.2315	1.0894	2.7066	3.1185	3.1325	2.4992	1.8399		2.8583
H10	1.9429	3.2101	2.8320	0.9715	2.4412	4.1162	3.4475	3.6136	2.8583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.047	C1	C2	H6	118.599
C1	C2	H7	116.050	C1	C3	C2	59.192
C1	C3	H8	118.662	C1	C3	H9	116.669
C1	O4	H10	107.803	C2	C1	C3	60.762
C2	C1	O4	115.964	C2	C1	H5	117.617
C2	C3	H8	119.024	C2	C3	H9	116.696
C3	C1	O4	119.617	C3	C1	H5	117.732
C3	C2	H6	119.073	C3	C2	H7	116.807
O4	C1	H5	114.627	H6	C2	H7	115.203
H8	C3	H9	115.210

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/aug-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	0.295
2	C	-0.552
3	C	-0.586
4	O	-0.506
5	H	0.300
6	H	0.243
7	H	0.214
8	H	0.217
9	H	0.235
10	H	0.141

	x	y	z	Total
	0.446	1.234	0.668	1.472
CHELPG
AIM
ESP

	x	y	z
x	6.987	-0.118	-0.056
y	-0.118	6.506	-0.016
z	-0.056	-0.016	5.949

<r²>	74.203
(<r²>)^1/2	8.614

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)