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	hartrees
Energy at 0K	-193.028382
Energy at 298.15K	-193.034603
HF Energy	-193.028382
Nuclear repulsion energy	116.792524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3706	28.91
2	A	3266	3140	12.80
3	A	3188	3064	6.14
4	A	3165	3042	9.93
5	A	3026	2908	56.43
6	A	2983	2868	59.34
7	A	1753	1685	2.01
8	A	1485	1427	1.43
9	A	1464	1408	14.79
10	A	1408	1354	4.99
11	A	1298	1247	2.17
12	A	1271	1222	33.47
13	A	1232	1184	50.76
14	A	1155	1110	17.26
15	A	1114	1071	85.97
16	A	1030	990	13.06
17	A	966	929	7.27
18	A	949	912	31.36
19	A	922	886	1.38
20	A	651	626	5.27
21	A	450	432	3.71
22	A	320	308	8.14
23	A	258	248	114.43
24	A	116	111	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.588	0.453	0.265
C2	-0.662	-0.362	0.234
C3	-1.839	0.075	-0.202
O4	1.629	-0.303	-0.316
H5	0.421	1.410	-0.263
H6	0.821	0.700	1.320
H7	-0.558	-1.380	0.620
H8	-2.728	-0.555	-0.170
H9	-1.959	1.083	-0.604
H10	2.453	0.168	-0.160

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4916	2.5002	1.4119	1.1055	1.1076	2.1902	3.4929	2.7633	1.9347
C2	1.4916		1.3295	2.3560	2.1348	2.1219	1.0936	2.1148	2.1148	3.1841
C3	2.5002	1.3295		3.4903	2.6260	3.1275	2.1054	1.0899	1.0921	4.2937
O4	1.4119	2.3560	3.4903		2.0963	2.0818	2.6110	4.3667	3.8567	0.9626
H5	1.1055	2.1348	2.6260	2.0963		1.7799	3.0854	3.7133	2.4264	2.3833
H6	1.1076	2.1219	3.1275	2.0818	1.7799		2.5912	4.0482	3.4017	2.2668
H7	2.1902	1.0936	2.1054	2.6110	3.0854	2.5912		2.4524	3.0863	3.4748
H8	3.4929	2.1148	1.0899	4.3667	3.7133	4.0482	2.4524		1.8612	5.2319
H9	2.7633	2.1148	1.0921	3.8567	2.4264	3.4017	3.0863	1.8612		4.5275
H10	1.9347	3.1841	4.2937	0.9626	2.3833	2.2668	3.4748	5.2319	4.5275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.704	C1	C2	H7	114.949
C1	O4	H10	107.629	C2	C1	O4	108.438
C2	C1	H5	109.679	C2	C1	H6	108.538
C2	C3	H8	121.552	C2	C3	H9	121.381
C3	C2	H7	120.341	O4	C1	H5	112.188
O4	C1	H6	110.857	H5	C1	H6	107.078
H8	C3	H9	117.066

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

using model chemistry: B1B95/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	0.147
2	C	-0.116
3	C	-0.003
4	O	-0.276
5	H	0.011
6	H	0.026
7	H	0.011
8	H	0.033
9	H	0.022
10	H	0.145

	x	y	z	Total
	0.511	1.256	0.797	1.573
CHELPG
AIM
ESP

	x	y	z
x	7.536	-0.104	0.793
y	-0.104	5.005	-0.483
z	0.793	-0.483	3.801

<r²>	92.579
(<r²>)^1/2	9.622

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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