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	hartrees
Energy at 0K	-191.815218
Energy at 298.15K	-191.821455
HF Energy	-191.815218
Nuclear repulsion energy	115.807520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3409	0.67
2	A	3258	3127	12.71
3	A	3202	3074	2.64
4	A	3170	3043	6.47
5	A	3031	2909	52.48
6	A	2986	2866	48.85
7	A	1740	1670	2.26
8	A	1568	1505	2.33
9	A	1509	1448	9.55
10	A	1458	1399	2.69
11	A	1343	1289	0.25
12	A	1293	1241	34.87
13	A	1254	1204	33.71
14	A	1165	1118	9.11
15	A	1053	1011	6.76
16	A	1048	1006	57.78
17	A	1001	960	42.30
18	A	980	941	53.89
19	A	926	889	5.01
20	A	642	617	6.18
21	A	466	447	5.18
22	A	312	299	12.60
23	A	285	274	152.14
24	A	104	100	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.569	0.500	0.220
C2	-0.659	-0.362	0.209
C3	-1.861	0.051	-0.177
O4	1.662	-0.332	-0.260
H5	0.403	1.392	-0.404
H6	0.751	0.844	1.253
H7	-0.496	-1.372	0.577
H8	-2.730	-0.598	-0.133
H9	-2.024	1.057	-0.557
H10	2.498	0.192	-0.171

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5002	2.5031	1.4546	1.1015	1.1043	2.1833	3.4949	2.7641	1.9921
C2	1.5002		1.3287	2.3682	2.1398	2.1285	1.0874	2.1124	2.1130	3.2279
C3	2.5031	1.3287		3.5452	2.6408	3.0817	2.1114	1.0854	1.0876	4.3618
O4	1.4546	2.3682	3.5452		2.1399	2.1216	2.5377	4.4020	3.9506	0.9906
H5	1.1015	2.1398	2.6408	2.1399		1.7803	3.0677	3.7210	2.4545	2.4262
H6	1.1043	2.1285	3.0817	2.1216	1.7803		2.6313	4.0146	3.3204	2.3464
H7	2.1833	1.0874	2.1114	2.5377	3.0677	2.6313		2.4685	3.0859	3.4600
H8	3.4949	2.1124	1.0854	4.4020	3.7210	4.0146	2.4685		1.8485	5.2877
H9	2.7641	2.1130	1.0876	3.9506	2.4545	3.3204	3.0859	1.8485		4.6207
H10	1.9921	3.2279	4.3618	0.9906	2.4262	2.3464	3.4600	5.2877	4.6207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.353	C1	C2	H7	114.124
C1	O4	H10	107.593	C2	C1	O4	106.532
C2	C1	H5	109.717	C2	C1	H6	108.666
C2	C3	H8	121.778	C2	C3	H9	121.650
C3	C2	H7	121.504	O4	C1	H5	112.959
O4	C1	H6	111.276	H5	C1	H6	107.625
H8	C3	H9	116.572

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

using model chemistry: PBE1PBE/3-21G*

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	-0.235
2	C	-0.193
3	C	-0.429
4	O	-0.568
5	H	0.204
6	H	0.211
7	H	0.237
8	H	0.217
9	H	0.206
10	H	0.351

	x	y	z	Total
	0.419	1.630	0.751	1.843
CHELPG
AIM
ESP

	x	y	z
x	7.038	-0.095	0.718
y	-0.095	4.383	-0.462
z	0.718	-0.462	2.914

<r²>	93.886
(<r²>)^1/2	9.689

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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