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	hartrees
Energy at 0K	-193.107846
Energy at 298.15K	-193.114062
HF Energy	-193.107846
Nuclear repulsion energy	116.290794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3590	9.01
2	A	3238	3102	19.69
3	A	3169	3036	6.84
4	A	3156	3023	14.80
5	A	3009	2883	60.59
6	A	2968	2843	66.87
7	A	1740	1667	0.99
8	A	1541	1476	1.53
9	A	1494	1431	15.06
10	A	1444	1384	7.13
11	A	1325	1270	0.76
12	A	1287	1233	36.20
13	A	1248	1196	48.31
14	A	1170	1121	13.49
15	A	1073	1028	85.25
16	A	1037	994	16.00
17	A	978	937	8.54
18	A	950	911	36.21
19	A	923	885	2.64
20	A	653	625	4.33
21	A	449	430	3.91
22	A	330	316	9.50
23	A	264	253	126.30
24	A	116	111	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.588	0.456	0.276
C2	-0.670	-0.361	0.246
C3	-1.842	0.075	-0.211
O4	1.634	-0.306	-0.326
H5	0.428	1.412	-0.247
H6	0.842	0.694	1.325
H7	-0.575	-1.368	0.651
H8	-2.734	-0.544	-0.183
H9	-1.957	1.072	-0.631
H10	2.466	0.167	-0.175

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5000	2.5080	1.4274	1.1019	1.1044	2.1955	3.5003	2.7717	1.9529
C2	1.5000		1.3322	2.3742	2.1430	2.1351	1.0896	2.1171	2.1172	3.2077
C3	2.5080	1.3322		3.4987	2.6351	3.1536	2.1055	1.0866	1.0883	4.3094
O4	1.4274	2.3742	3.4987		2.1011	2.0865	2.6383	4.3772	3.8586	0.9693
H5	1.1019	2.1430	2.6351	2.1011		1.7766	3.0892	3.7194	2.4396	2.3896
H6	1.1044	2.1351	3.1536	2.0865	1.7766		2.5906	4.0736	3.4353	2.2730
H7	2.1955	1.0896	2.1055	2.6383	3.0892	2.5906		2.4575	3.0842	3.5052
H8	3.5003	2.1171	1.0866	4.3772	3.7194	4.0736	2.4575		1.8492	5.2491
H9	2.7717	2.1172	1.0883	3.8586	2.4396	3.4353	3.0842	1.8492		4.5379
H10	1.9529	3.2077	4.3094	0.9693	2.3896	2.2730	3.5052	5.2491	4.5379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.523	C1	C2	H7	115.020
C1	O4	H10	107.605	C2	C1	O4	108.362
C2	C1	H5	109.955	C2	C1	H6	109.184
C2	C3	H8	121.827	C2	C3	H9	121.698
C3	C2	H7	120.450	O4	C1	H5	111.696
O4	C1	H6	110.351	H5	C1	H6	107.270
H8	C3	H9	116.475

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

using model chemistry: B3LYPultrafine/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	-0.078
2	C	-0.039
3	C	-0.335
4	O	-0.614
5	H	0.126
6	H	0.128
7	H	0.140
8	H	0.144
9	H	0.138
10	H	0.391

	x	y	z	Total
	0.396	1.328	0.874	1.638
CHELPG
AIM
ESP

	x	y	z
x	7.334	-0.090	0.826
y	-0.090	4.722	-0.507
z	0.826	-0.507	3.550

<r²>	93.173
(<r²>)^1/2	9.653

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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