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	hartrees
Energy at 0K	-191.831665
Energy at 298.15K	-191.837904
HF Energy	-191.831665
Nuclear repulsion energy	115.834574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3404	0.63
2	A	3258	3128	13.07
3	A	3202	3074	2.81
4	A	3171	3043	6.62
5	A	3031	2910	52.81
6	A	2986	2866	49.72
7	A	1741	1671	2.25
8	A	1569	1506	2.33
9	A	1510	1450	9.61
10	A	1459	1401	2.74
11	A	1345	1291	0.26
12	A	1294	1242	34.71
13	A	1254	1204	34.04
14	A	1166	1119	9.23
15	A	1054	1011	7.95
16	A	1045	1003	54.23
17	A	1000	960	44.72
18	A	980	941	53.21
19	A	927	890	4.83
20	A	643	618	6.13
21	A	466	447	5.13
22	A	312	300	12.33
23	A	283	272	151.82
24	A	105	101	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.569	0.499	0.221
C2	-0.659	-0.361	0.211
C3	-1.860	0.051	-0.178
O4	1.662	-0.332	-0.261
H5	0.402	1.393	-0.401
H6	0.752	0.842	1.254
H7	-0.497	-1.370	0.580
H8	-2.729	-0.597	-0.134
H9	-2.023	1.056	-0.561
H10	2.498	0.191	-0.171

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4993	2.5022	1.4549	1.1012	1.1040	2.1821	3.4936	2.7636	1.9926
C2	1.4993		1.3281	2.3683	2.1388	2.1277	1.0871	2.1118	2.1123	3.2277
C3	2.5022	1.3281		3.5436	2.6394	3.0824	2.1104	1.0850	1.0873	4.3606
O4	1.4549	2.3683	3.5436		2.1399	2.1214	2.5392	4.4006	3.9483	0.9905
H5	1.1012	2.1388	2.6394	2.1399		1.7794	3.0668	3.7194	2.4531	2.4270
H6	1.1040	2.1277	3.0824	2.1214	1.7794		2.6286	4.0146	3.3228	2.3460
H7	2.1821	1.0871	2.1104	2.5392	3.0668	2.6286		2.4675	3.0847	3.4605
H8	3.4936	2.1118	1.0850	4.4006	3.7194	4.0146	2.4675		1.8477	5.2864
H9	2.7636	2.1123	1.0873	3.9483	2.4531	3.3228	3.0847	1.8477		4.6192
H10	1.9926	3.2277	4.3606	0.9905	2.4270	2.3460	3.4605	5.2864	4.6192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.385	C1	C2	H7	114.116
C1	O4	H10	107.627	C2	C1	O4	106.572
C2	C1	H5	109.718	C2	C1	H6	108.682
C2	C3	H8	121.798	C2	C3	H9	121.660
C3	C2	H7	121.480	O4	C1	H5	112.958
O4	C1	H6	111.258	H5	C1	H6	107.590
H8	C3	H9	116.541

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

using model chemistry: HSEh1PBE/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	-0.233
2	C	-0.188
3	C	-0.426
4	O	-0.566
5	H	0.202
6	H	0.209
7	H	0.233
8	H	0.214
9	H	0.204
10	H	0.350

	x	y	z	Total
	0.420	1.624	0.754	1.839
CHELPG
AIM
ESP

	x	y	z
x	7.040	-0.092	0.721
y	-0.092	4.376	-0.464
z	0.721	-0.464	2.916

<r²>	93.838
(<r²>)^1/2	9.687

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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