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	hartrees
Energy at 0K	-192.873964
Energy at 298.15K	-192.880060
HF Energy	-192.873964
Nuclear repulsion energy	115.660648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3651	12.84
2	A	3169	3150	13.62
3	A	3084	3067	6.45
4	A	3069	3051	11.94
5	A	2902	2886	61.09
6	A	2866	2849	62.64
7	A	1677	1667	2.18
8	A	1426	1418	1.41
9	A	1408	1400	11.59
10	A	1359	1351	4.81
11	A	1254	1247	2.40
12	A	1229	1222	38.61
13	A	1179	1173	32.52
14	A	1117	1111	8.63
15	A	1046	1040	92.45
16	A	989	983	18.23
17	A	927	921	3.76
18	A	902	896	29.73
19	A	892	887	1.23
20	A	627	624	5.31
21	A	437	434	3.56
22	A	312	310	6.92
23	A	243	242	103.08
24	A	113	113	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.458	0.267
C2	-0.666	-0.362	0.241
C3	-1.855	0.073	-0.206
O4	1.643	-0.306	-0.326
H5	0.419	1.429	-0.262
H6	0.828	0.707	1.333
H7	-0.560	-1.386	0.641
H8	-2.753	-0.563	-0.166
H9	-1.976	1.086	-0.622
H10	2.476	0.162	-0.124

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5009	2.5212	1.4295	1.1185	1.1205	2.2057	3.5228	2.7884	1.9478
C2	1.5009		1.3428	2.3782	2.1531	2.1374	1.1044	2.1357	2.1350	3.2058
C3	2.5212	1.3428		3.5209	2.6487	3.1581	2.1263	1.1002	1.1024	4.3328
O4	1.4295	2.3782	3.5209		2.1246	2.1086	2.6372	4.4062	3.8892	0.9763
H5	1.1185	2.1531	2.6487	2.1246		1.7978	3.1137	3.7464	2.4463	2.4199
H6	1.1205	2.1374	3.1581	2.1086	1.7978		2.6052	4.0845	3.4399	2.2666
H7	2.2057	1.1044	2.1263	2.6372	3.1137	2.6052		2.4771	3.1163	3.4923
H8	3.5228	2.1357	1.1002	4.4062	3.7464	4.0845	2.4771		1.8787	5.2786
H9	2.7884	2.1350	1.1024	3.8892	2.4463	3.4399	3.1163	1.8787		4.5742
H10	1.9478	3.2058	4.3328	0.9763	2.4199	2.2666	3.4923	5.2786	4.5742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.812	C1	C2	H7	114.839
C1	O4	H10	106.593	C2	C1	O4	108.473
C2	C1	H5	109.703	C2	C1	H6	108.374
C2	C3	H8	121.587	C2	C3	H9	121.342
C3	C2	H7	120.342	O4	C1	H5	112.409
O4	C1	H6	110.981	H5	C1	H6	106.823
H8	C3	H9	117.069

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

using model chemistry: PBEPBE/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	0.112
2	C	-0.090
3	C	-0.004
4	O	-0.243
5	H	0.010
6	H	0.026
7	H	0.002
8	H	0.029
9	H	0.019
10	H	0.139

	x	y	z	Total
	0.549	1.151	0.818	1.515
CHELPG
AIM
ESP

	x	y	z
x	7.973	-0.041	0.830
y	-0.041	5.232	-0.502
z	0.830	-0.502	3.950

<r²>	94.125
(<r²>)^1/2	9.702

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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