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	hartrees
Energy at 0K	-192.942296
Energy at 298.15K	-192.948399
HF Energy	-192.942296
Nuclear repulsion energy	116.113157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3694	16.35
2	A	3150	3129	14.70
3	A	3075	3054	6.18
4	A	3063	3041	12.96
5	A	2922	2902	46.09
6	A	2887	2867	54.45
7	A	1665	1653	2.79
8	A	1450	1440	1.86
9	A	1418	1408	11.60
10	A	1372	1363	5.18
11	A	1272	1263	0.61
12	A	1236	1227	27.64
13	A	1189	1181	36.43
14	A	1127	1119	8.00
15	A	1022	1015	89.22
16	A	995	989	24.46
17	A	932	926	11.08
18	A	915	909	35.85
19	A	895	889	0.79
20	A	635	630	6.19
21	A	434	431	3.43
22	A	319	317	8.06
23	A	229	227	103.38
24	A	114	113	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.454	0.282
C2	-0.670	-0.360	0.254
C3	-1.840	0.074	-0.217
O4	1.634	-0.299	-0.342
H5	0.416	1.420	-0.229
H6	0.845	0.675	1.337
H7	-0.579	-1.370	0.666
H8	-2.736	-0.546	-0.187
H9	-1.944	1.074	-0.646
H10	2.474	0.134	-0.123

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4958	2.5047	1.4345	1.1064	1.1082	2.1976	3.4998	2.7648	1.9580
C2	1.4958		1.3341	2.3804	2.1408	2.1302	1.0943	2.1209	2.1192	3.2043
C3	2.5047	1.3341		3.4962	2.6273	3.1595	2.1104	1.0903	1.0925	4.3150
O4	1.4345	2.3804	3.4962		2.1101	2.0955	2.6574	4.3797	3.8449	0.9700
H5	1.1064	2.1408	2.6273	2.1101		1.7862	3.0949	3.7156	2.4223	2.4286
H6	1.1082	2.1302	3.1595	2.0955	1.7862		2.5811	4.0785	3.4453	2.2532
H7	2.1976	1.0943	2.1104	2.6574	3.0949	2.5811		2.4609	3.0912	3.4938
H8	3.4998	2.1209	1.0903	4.3797	3.7156	4.0785	2.4609		1.8603	5.2542
H9	2.7648	2.1192	1.0925	3.8449	2.4223	3.4453	3.0912	1.8603		4.5471
H10	1.9580	3.2043	4.3150	0.9700	2.4286	2.2532	3.4938	5.2542	4.5471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.416	C1	C2	H7	115.210
C1	O4	H10	107.464	C2	C1	O4	108.632
C2	C1	H5	109.801	C2	C1	H6	108.862
C2	C3	H8	121.722	C2	C3	H9	121.364
C3	C2	H7	120.371	O4	C1	H5	111.644
O4	C1	H6	110.342	H5	C1	H6	107.523
H8	C3	H9	116.913

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.033
2	C	-0.076
3	C	-0.248
4	O	-0.309
5	H	0.046
6	H	0.053
7	H	0.101
8	H	0.110
9	H	0.098
10	H	0.192

	x	y	z	Total
	0.440	1.161	0.900	1.533
CHELPG
AIM
ESP

	x	y	z
x	8.484	-0.089	0.743
y	-0.089	5.680	-0.380
z	0.743	-0.380	4.769

<r²>	93.605
(<r²>)^1/2	9.675

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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