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	hartrees
Energy at 0K	-193.033777
Energy at 298.15K	-193.039995
HF Energy	-193.033777
Nuclear repulsion energy	116.516033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3629	14.12
2	A	3252	3111	17.44
3	A	3182	3044	6.82
4	A	3165	3028	13.74
5	A	3020	2889	60.32
6	A	2976	2847	65.06
7	A	1746	1671	1.23
8	A	1535	1469	1.75
9	A	1491	1426	14.69
10	A	1440	1378	5.98
11	A	1321	1264	1.35
12	A	1287	1231	36.80
13	A	1251	1197	48.24
14	A	1169	1119	14.42
15	A	1096	1049	87.82
16	A	1037	992	16.13
17	A	977	935	7.65
18	A	949	908	41.62
19	A	926	886	2.59
20	A	652	624	4.76
21	A	449	429	4.21
22	A	327	313	9.51
23	A	265	253	131.66
24	A	117	112	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.588	0.453	0.272
C2	-0.666	-0.363	0.239
C3	-1.841	0.076	-0.207
O4	1.633	-0.304	-0.321
H5	0.426	1.409	-0.252
H6	0.832	0.693	1.322
H7	-0.569	-1.375	0.633
H8	-2.733	-0.545	-0.178
H9	-1.959	1.078	-0.616
H10	2.461	0.171	-0.167

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4966	2.5044	1.4202	1.1023	1.1048	2.1930	3.4963	2.7689	1.9446
C2	1.4966		1.3315	2.3674	2.1393	2.1293	1.0899	2.1160	2.1168	3.1986
C3	2.5044	1.3315		3.4970	2.6307	3.1408	2.1047	1.0868	1.0886	4.3037
O4	1.4202	2.3674	3.4970		2.0966	2.0826	2.6281	4.3748	3.8601	0.9669
H5	1.1023	2.1393	2.6307	2.0966		1.7763	3.0862	3.7152	2.4357	2.3836
H6	1.1048	2.1293	3.1408	2.0826	1.7763		2.5913	4.0609	3.4199	2.2684
H7	2.1930	1.0899	2.1047	2.6281	3.0862	2.5913		2.4554	3.0838	3.4945
H8	3.4963	2.1160	1.0868	4.3748	3.7152	4.0609	2.4554		1.8503	5.2430
H9	2.7689	2.1168	1.0886	3.8601	2.4357	3.4199	3.0838	1.8503		4.5347
H10	1.9446	3.1986	4.3037	0.9669	2.3836	2.2684	3.4945	5.2430	4.5347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.527	C1	C2	H7	115.054
C1	O4	H10	107.581	C2	C1	O4	108.481
C2	C1	H5	109.869	C2	C1	H6	108.936
C2	C3	H8	121.764	C2	C3	H9	121.691
C3	C2	H7	120.409	O4	C1	H5	111.823
O4	C1	H6	110.518	H5	C1	H6	107.177
H8	C3	H9	116.545

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

using model chemistry: B3PW91/6-31G*

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	-0.128
2	C	-0.072
3	C	-0.384
4	O	-0.623
5	H	0.149
6	H	0.152
7	H	0.171
8	H	0.169
9	H	0.162
10	H	0.405

	x	y	z	Total
	0.423	1.348	0.884	1.667
CHELPG
AIM
ESP

	x	y	z
x	7.291	-0.106	0.816
y	-0.106	4.739	-0.493
z	0.816	-0.493	3.544

<r²>	92.822
(<r²>)^1/2	9.634

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

using model chemistry: B3PW91/6-31G*

States and conformations

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