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	hartrees
Energy at 0K	-193.122220
Energy at 298.15K	-193.128426
HF Energy	-193.122220
Nuclear repulsion energy	116.150982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3668	18.93
2	A	3227	3130	15.64
3	A	3150	3055	6.98
4	A	3132	3038	11.59
5	A	2984	2894	59.47
6	A	2943	2855	64.55
7	A	1725	1673	1.85
8	A	1481	1437	0.96
9	A	1458	1414	14.65
10	A	1408	1366	4.76
11	A	1298	1259	1.10
12	A	1267	1229	38.11
13	A	1225	1188	44.52
14	A	1151	1117	11.78
15	A	1072	1040	87.85
16	A	1026	995	14.00
17	A	962	933	8.10
18	A	946	918	29.34
19	A	916	889	1.40
20	A	648	629	4.93
21	A	448	434	3.60
22	A	325	316	8.07
23	A	254	246	110.14
24	A	115	112	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.458	0.270
C2	-0.667	-0.359	0.242
C3	-1.847	0.073	-0.208
O4	1.636	-0.308	-0.322
H5	0.427	1.419	-0.260
H6	0.834	0.704	1.326
H7	-0.566	-1.375	0.643
H8	-2.738	-0.558	-0.173
H9	-1.967	1.079	-0.624
H10	2.467	0.162	-0.165

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5002	2.5136	1.4247	1.1091	1.1114	2.1990	3.5088	2.7796	1.9490
C2	1.5002		1.3346	2.3717	2.1472	2.1349	1.0966	2.1218	2.1231	3.2033
C3	2.5136	1.3346		3.5054	2.6431	3.1526	2.1124	1.0929	1.0949	4.3153
O4	1.4247	2.3717	3.5054		2.1083	2.0935	2.6298	4.3838	3.8722	0.9676
H5	1.1091	2.1472	2.6431	2.1083		1.7868	3.0991	3.7333	2.4458	2.3980
H6	1.1114	2.1349	3.1526	2.0935	1.7868		2.5973	4.0747	3.4338	2.2767
H7	2.1990	1.0966	2.1124	2.6298	3.0991	2.5973		2.4604	3.0966	3.4943
H8	3.5088	2.1218	1.0929	4.3838	3.7333	4.0747	2.4604		1.8649	5.2551
H9	2.7796	2.1231	1.0949	3.8722	2.4458	3.4338	3.0966	1.8649		4.5514
H10	1.9490	3.2033	4.3153	0.9676	2.3980	2.2767	3.4943	5.2551	4.5514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.820	C1	C2	H7	114.844
C1	O4	H10	107.577	C2	C1	O4	108.339
C2	C1	H5	109.851	C2	C1	H6	108.753
C2	C3	H8	121.550	C2	C3	H9	121.506
C3	C2	H7	120.332	O4	C1	H5	112.025
O4	C1	H6	110.672	H5	C1	H6	107.156
H8	C3	H9	116.943

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

using model chemistry: B3LYP/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	0.166
2	C	-0.084
3	C	0.020
4	O	-0.268
5	H	-0.003
6	H	0.012
7	H	-0.008
8	H	0.019
9	H	0.008
10	H	0.138

	x	y	z	Total
	0.496	1.233	0.796	1.549
CHELPG
AIM
ESP

	x	y	z
x	7.681	-0.090	0.817
y	-0.090	5.049	-0.505
z	0.817	-0.505	3.857

<r²>	93.531
(<r²>)^1/2	9.671

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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