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	hartrees
Energy at 0K	-193.055740
Energy at 298.15K	-193.061946
HF Energy	-193.055740
Nuclear repulsion energy	116.731922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3718	22.43
2	A	3239	3114	13.47
3	A	3168	3045	5.95
4	A	3150	3028	10.77
5	A	3003	2887	51.77
6	A	2959	2845	56.36
7	A	1731	1664	1.69
8	A	1502	1444	1.96
9	A	1470	1414	13.95
10	A	1421	1366	6.41
11	A	1309	1258	1.29
12	A	1273	1224	30.96
13	A	1236	1189	41.65
14	A	1157	1112	11.22
15	A	1092	1050	89.34
16	A	1038	998	13.27
17	A	968	930	11.17
18	A	953	917	29.22
19	A	917	882	1.52
20	A	652	627	4.69
21	A	447	430	3.71
22	A	323	311	8.08
23	A	250	241	110.86
24	A	116	112	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.588	0.453	0.268
C2	-0.666	-0.362	0.237
C3	-1.840	0.075	-0.204
O4	1.632	-0.303	-0.318
H5	0.425	1.407	-0.259
H6	0.828	0.699	1.318
H7	-0.564	-1.373	0.628
H8	-2.729	-0.546	-0.174
H9	-1.959	1.076	-0.610
H10	2.455	0.165	-0.162

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4956	2.5015	1.4164	1.1018	1.1043	2.1890	3.4924	2.7651	1.9382
C2	1.4956		1.3277	2.3646	2.1371	2.1270	1.0889	2.1120	2.1114	3.1905
C3	2.5015	1.3277		3.4937	2.6286	3.1337	2.1012	1.0854	1.0872	4.2961
O4	1.4164	2.3646	3.4937		2.0939	2.0801	2.6198	4.3703	3.8579	0.9599
H5	1.1018	2.1371	2.6286	2.0939		1.7744	3.0816	3.7116	2.4330	2.3821
H6	1.1043	2.1270	3.1337	2.0801	1.7744		2.5896	4.0532	3.4095	2.2637
H7	2.1890	1.0889	2.1012	2.6198	3.0816	2.5896		2.4526	3.0786	3.4795
H8	3.4924	2.1120	1.0854	4.3703	3.7116	4.0532	2.4526		1.8480	5.2332
H9	2.7651	2.1114	1.0872	3.8579	2.4330	3.4095	3.0786	1.8480		4.5299
H10	1.9382	3.1905	4.2961	0.9599	2.3821	2.2637	3.4795	5.2332	4.5299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.653	C1	C2	H7	114.859
C1	O4	H10	107.753	C2	C1	O4	108.556
C2	C1	H5	109.794	C2	C1	H6	108.854
C2	C3	H8	121.832	C2	C3	H9	121.616
C3	C2	H7	120.481	O4	C1	H5	111.900
O4	C1	H6	110.609	H5	C1	H6	107.084
H8	C3	H9	116.551

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.139
2	C	0.010
3	C	-0.361
4	O	-0.444
5	H	0.112
6	H	0.117
7	H	0.127
8	H	0.141
9	H	0.132
10	H	0.305

	x	y	z	Total
	0.434	1.207	0.791	1.507
CHELPG
AIM
ESP

	x	y	z
x	7.543	-0.093	0.739
y	-0.093	5.007	-0.430
z	0.739	-0.430	3.985

<r²>	92.591
(<r²>)^1/2	9.622

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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