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	hartrees
Energy at 0K	-193.035483
Energy at 298.15K	-193.041577
HF Energy	-193.035483
Nuclear repulsion energy	115.201608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3622	6.83
2	A	3142	3147	19.53
3	A	3063	3068	7.94
4	A	3050	3055	15.34
5	A	2883	2888	66.00
6	A	2848	2853	69.70
7	A	1660	1663	1.80
8	A	1436	1438	0.85
9	A	1413	1415	11.94
10	A	1369	1371	4.97
11	A	1265	1267	0.80
12	A	1231	1233	40.34
13	A	1181	1183	33.02
14	A	1118	1120	7.09
15	A	1005	1007	64.67
16	A	992	994	38.49
17	A	928	930	7.22
18	A	909	911	26.06
19	A	889	891	1.06
20	A	628	629	4.75
21	A	435	436	3.35
22	A	317	317	7.20
23	A	242	243	99.42
24	A	112	112	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.593	0.465	0.273
C2	-0.672	-0.357	0.253
C3	-1.859	0.070	-0.214
O4	1.646	-0.313	-0.333
H5	0.428	1.434	-0.258
H6	0.846	0.712	1.336
H7	-0.571	-1.373	0.673
H8	-2.756	-0.565	-0.173
H9	-1.979	1.075	-0.649
H10	2.486	0.152	-0.143

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5089	2.5312	1.4427	1.1177	1.1199	2.2116	3.5324	2.8001	1.9634
C2	1.5089		1.3448	2.3917	2.1627	2.1491	1.1039	2.1371	2.1381	3.2236
C3	2.5312	1.3448		3.5281	2.6630	3.1828	2.1274	1.0999	1.1019	4.3466
O4	1.4427	2.3917	3.5281		2.1316	2.1157	2.6550	4.4124	3.8949	0.9788
H5	1.1177	2.1627	2.6630	2.1316		1.7995	3.1210	3.7603	2.4645	2.4278
H6	1.1199	2.1491	3.1828	2.1157	1.7995		2.6061	4.1084	3.4717	2.2789
H7	2.2116	1.1039	2.1274	2.6550	3.1210	2.6061		2.4780	3.1178	3.5125
H8	3.5324	2.1371	1.0999	4.4124	3.7603	4.1084	2.4780		1.8765	5.2913
H9	2.8001	2.1381	1.1019	3.8949	2.4645	3.4717	3.1178	1.8765		4.5876
H10	1.9634	3.2236	4.3466	0.9788	2.4278	2.2789	3.5125	5.2913	4.5876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.902	C1	C2	H7	114.777
C1	O4	H10	106.778	C2	C1	O4	108.229
C2	C1	H5	109.961	C2	C1	H6	108.773
C2	C3	H8	121.574	C2	C3	H9	121.509
C3	C2	H7	120.317	O4	C1	H5	112.095
O4	C1	H6	110.672	H5	C1	H6	107.068
H8	C3	H9	116.916

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

using model chemistry: BLYP/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	0.165
2	C	-0.051
3	C	0.048
4	O	-0.242
5	H	-0.015
6	H	-0.000
7	H	-0.029
8	H	0.002
9	H	-0.007
10	H	0.130

	x	y	z	Total
	0.505	1.150	0.802	1.491
CHELPG
AIM
ESP

	x	y	z
x	8.043	-0.027	0.850
y	-0.027	5.225	-0.532
z	0.850	-0.532	3.987

<r²>	94.803
(<r²>)^1/2	9.737

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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