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	hartrees
Energy at 0K	-192.940840
Energy at 298.15K	-192.946971
HF Energy	-192.940840
Nuclear repulsion energy	115.994380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3668	15.60
2	A	3155	3119	13.26
3	A	3081	3046	6.88
4	A	3067	3032	11.19
5	A	2932	2899	46.88
6	A	2894	2861	54.63
7	A	1667	1648	2.52
8	A	1453	1437	2.60
9	A	1422	1406	13.91
10	A	1374	1358	2.17
11	A	1277	1262	0.78
12	A	1242	1228	25.36
13	A	1191	1177	40.15
14	A	1130	1117	9.69
15	A	1011	999	83.43
16	A	1000	989	34.10
17	A	931	920	11.12
18	A	916	905	42.46
19	A	897	887	1.42
20	A	641	633	6.43
21	A	437	432	3.61
22	A	325	321	9.58
23	A	242	239	121.09
24	A	115	113	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.452	0.290
C2	-0.671	-0.359	0.259
C3	-1.839	0.075	-0.222
O4	1.633	-0.297	-0.351
H5	0.417	1.425	-0.210
H6	0.851	0.658	1.347
H7	-0.584	-1.366	0.680
H8	-2.737	-0.544	-0.192
H9	-1.940	1.072	-0.660
H10	2.476	0.129	-0.125

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4957	2.5060	1.4382	1.1071	1.1090	2.1968	3.5017	2.7690	1.9627
C2	1.4957		1.3355	2.3836	2.1416	2.1293	1.0951	2.1227	2.1223	3.2079
C3	2.5060	1.3355		3.4935	2.6286	3.1678	2.1131	1.0913	1.0935	4.3164
O4	1.4382	2.3836	3.4935		2.1128	2.0986	2.6681	4.3791	3.8389	0.9718
H5	1.1071	2.1416	2.6286	2.1128		1.7897	3.0961	3.7179	2.4257	2.4348
H6	1.1090	2.1293	3.1678	2.0986	1.7897		2.5691	4.0850	3.4631	2.2556
H7	2.1968	1.0951	2.1131	2.6681	3.0961	2.5691		2.4640	3.0952	3.4999
H8	3.5017	2.1227	1.0913	4.3791	3.7179	4.0850	2.4640		1.8611	5.2567
H9	2.7690	2.1223	1.0935	3.8389	2.4257	3.4631	3.0952	1.8611		4.5478
H10	1.9627	3.2079	4.3164	0.9718	2.4348	2.2556	3.4999	5.2567	4.5478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.443	C1	C2	H7	115.100
C1	O4	H10	107.474	C2	C1	O4	108.649
C2	C1	H5	109.835	C2	C1	H6	108.754
C2	C3	H8	121.699	C2	C3	H9	121.475
C3	C2	H7	120.453	O4	C1	H5	111.556
O4	C1	H6	110.286	H5	C1	H6	107.722
H8	C3	H9	116.826

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.198
2	C	-0.039
3	C	-0.269
4	O	-0.339
5	H	0.109
6	H	0.115
7	H	0.131
8	H	0.117
9	H	0.116
10	H	0.257

	x	y	z	Total
	0.406	1.286	1.021	1.692
CHELPG
AIM
ESP

	x	y	z
x	8.455	-0.183	0.770
y	-0.183	5.598	-0.358
z	0.770	-0.358	4.892

<r²>	93.787
(<r²>)^1/2	9.684

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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