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	hartrees
Energy at 0K	-191.952726
Energy at 298.15K	-191.959190
HF Energy	-191.952726
Nuclear repulsion energy	117.129163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4179	3805	59.40
2	A	3381	3078	18.30
3	A	3320	3023	6.75
4	A	3291	2997	12.82
5	A	3196	2910	44.76
6	A	3148	2866	60.83
7	A	1851	1686	3.20
8	A	1618	1473	1.36
9	A	1584	1442	23.27
10	A	1526	1389	7.78
11	A	1408	1282	1.40
12	A	1373	1250	20.40
13	A	1339	1219	91.49
14	A	1245	1133	25.63
15	A	1167	1062	88.32
16	A	1114	1014	7.46
17	A	1069	973	64.26
18	A	1040	947	3.52
19	A	977	890	1.67
20	A	703	640	6.40
21	A	477	434	3.70
22	A	359	327	12.35
23	A	280	255	128.25
24	A	122	111	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.448	0.284
C2	-0.670	-0.363	0.241
C3	-1.832	0.082	-0.211
O4	1.622	-0.298	-0.322
H5	0.443	1.399	-0.231
H6	0.847	0.661	1.326
H7	-0.588	-1.372	0.627
H8	-2.717	-0.538	-0.193
H9	-1.941	1.080	-0.616
H10	2.445	0.151	-0.225

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4997	2.4995	1.4098	1.0919	1.0943	2.1950	3.4843	2.7600	1.9453
C2	1.4997		1.3232	2.3618	2.1367	2.1279	1.0836	2.0995	2.1046	3.1916
C3	2.4995	1.3232		3.4767	2.6282	3.1422	2.0888	1.0809	1.0825	4.2772
O4	1.4098	2.3618	3.4767		2.0689	2.0588	2.6345	4.3480	3.8316	0.9422
H5	1.0919	2.1367	2.6282	2.0689		1.7699	3.0784	3.7062	2.4351	2.3592
H6	1.0943	2.1279	3.1422	2.0588	1.7699		2.5846	4.0554	3.4229	2.2847
H7	2.1950	1.0836	2.0888	2.6345	3.0784	2.5846		2.4293	3.0637	3.4992
H8	3.4843	2.0995	1.0809	4.3480	3.7062	4.0554	2.4293		1.8436	5.2078
H9	2.7600	2.1046	1.0825	3.8316	2.4351	3.4229	3.0637	1.8436		4.4998
H10	1.9453	3.1916	4.2772	0.9422	2.3592	2.2847	3.4992	5.2078	4.4998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.485	C1	C2	H7	115.410
C1	O4	H10	110.003	C2	C1	O4	108.494
C2	C1	H5	110.072	C2	C1	H6	109.232
C2	C3	H8	121.364	C2	C3	H9	121.733
C3	C2	H7	120.100	O4	C1	H5	110.946
O4	C1	H6	109.964	H5	C1	H6	108.117
H8	C3	H9	116.903

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: HF/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	0.871
2	C	0.356
3	C	0.507
4	O	-0.633
5	H	-0.210
6	H	-0.052
7	H	-0.374
8	H	-0.274
9	H	-0.287
10	H	0.097

	x	y	z	Total
	0.376	1.437	0.831	1.702
CHELPG
AIM
ESP

	x	y	z
x	8.131	-0.337	0.583
y	-0.337	5.644	-0.169
z	0.583	-0.169	5.329

<r²>	92.752
(<r²>)^1/2	9.631

All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)