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	hartrees
Energy at 0K	-193.056486
Energy at 298.15K	-193.062701
HF Energy	-193.056486
Nuclear repulsion energy	115.506829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3497	2.41
2	A	3250	3127	24.12
3	A	3183	3062	7.04
4	A	3161	3041	12.11
5	A	3034	2919	56.14
6	A	2982	2868	59.60
7	A	1735	1669	1.42
8	A	1551	1492	1.29
9	A	1503	1446	10.57
10	A	1443	1388	6.67
11	A	1345	1294	0.01
12	A	1282	1233	20.48
13	A	1236	1189	37.38
14	A	1169	1124	16.36
15	A	1052	1012	9.08
16	A	1012	974	32.97
17	A	988	950	109.09
18	A	979	941	16.49
19	A	929	894	1.09
20	A	657	632	5.42
21	A	455	437	4.70
22	A	328	316	12.55
23	A	258	248	167.67
24	A	107	103	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.574	0.483	0.265
C2	-0.669	-0.354	0.250
C3	-1.854	0.059	-0.211
O4	1.653	-0.322	-0.307
H5	0.421	1.409	-0.308
H6	0.825	0.764	1.301
H7	-0.552	-1.352	0.668
H8	-2.736	-0.573	-0.174
H9	-1.989	1.047	-0.645
H10	2.505	0.149	-0.213

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4985	2.5104	1.4622	1.0997	1.1028	2.1899	3.5016	2.7775	2.0174
C2	1.4985		1.3368	2.3886	2.1466	2.1417	1.0885	2.1208	2.1225	3.2477
C3	2.5104	1.3368		3.5294	2.6475	3.1561	2.1118	1.0855	1.0876	4.3608
O4	1.4622	2.3886	3.5294		2.1247	2.1094	2.6215	4.3982	3.9055	0.9784
H5	1.0997	2.1466	2.6475	2.1247		1.7796	3.0857	3.7301	2.4602	2.4375
H6	1.1028	2.1417	3.1561	2.1094	1.7796		2.6028	4.0794	3.4329	2.3440
H7	2.1899	1.0885	2.1118	2.6215	3.0857	2.6028		2.4666	3.0894	3.5180
H8	3.5016	2.1208	1.0855	4.3982	3.7301	4.0794	2.4666		1.8455	5.2910
H9	2.7775	2.1225	1.0876	3.9055	2.4602	3.4329	3.0894	1.8455		4.6036
H10	2.0174	3.2477	4.3608	0.9784	2.4375	2.3440	3.5180	5.2910	4.6036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.505	C1	C2	H7	114.740
C1	O4	H10	109.922	C2	C1	O4	107.555
C2	C1	H5	110.475	C2	C1	H6	109.898
C2	C3	H8	121.876	C2	C3	H9	121.863
C3	C2	H7	120.748	O4	C1	H5	111.274
O4	C1	H6	109.853	H5	C1	H6	107.793
H8	C3	H9	116.261

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

using model chemistry: B3LYP/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	-0.091
2	C	-0.019
3	C	-0.296
4	O	-0.608
5	H	0.131
6	H	0.134
7	H	0.140
8	H	0.130
9	H	0.124
10	H	0.355

	x	y	z	Total
	0.308	1.690	0.948	1.962
CHELPG
AIM
ESP

	x	y	z
x	7.399	-0.106	0.819
y	-0.106	4.588	-0.507
z	0.819	-0.507	3.340

<r²>	94.299
(<r²>)^1/2	9.711

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

using model chemistry: B3LYP/6-31G

States and conformations

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