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	hartrees
Energy at 0K	-193.116454
Energy at 298.15K	-193.122696
HF Energy	-193.116454
Nuclear repulsion energy	116.932647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3737	28.06
2	A	3245	3104	15.15
3	A	3174	3037	6.76
4	A	3154	3017	11.83
5	A	3029	2897	50.47
6	A	2985	2856	57.80
7	A	1738	1663	2.40
8	A	1512	1446	2.55
9	A	1478	1414	13.61
10	A	1427	1365	3.35
11	A	1314	1257	1.75
12	A	1287	1231	27.37
13	A	1246	1192	57.04
14	A	1168	1117	13.48
15	A	1096	1048	92.11
16	A	1042	997	16.25
17	A	973	931	14.82
18	A	958	917	39.72
19	A	925	885	2.06
20	A	659	630	6.11
21	A	451	432	4.05
22	A	329	315	9.71
23	A	250	239	123.61
24	A	119	114	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.453	0.271
C2	-0.665	-0.360	0.242
C3	-1.834	0.074	-0.207
O4	1.627	-0.300	-0.325
H5	0.422	1.406	-0.251
H6	0.829	0.685	1.319
H7	-0.566	-1.368	0.636
H8	-2.720	-0.548	-0.178
H9	-1.950	1.072	-0.619
H10	2.453	0.147	-0.143

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4917	2.4957	1.4173	1.0983	1.1006	2.1849	3.4834	2.7570	1.9378
C2	1.4917		1.3258	2.3615	2.1308	2.1176	1.0868	2.1065	2.1074	3.1824
C3	2.4957	1.3258		3.4834	2.6203	3.1303	2.0976	1.0834	1.0855	4.2889
O4	1.4173	2.3615	3.4834		2.0900	2.0765	2.6212	4.3568	3.8417	0.9574
H5	1.0983	2.1308	2.6203	2.0900		1.7751	3.0746	3.7012	2.4230	2.3925
H6	1.1006	2.1176	3.1303	2.0765	1.7751		2.5738	4.0451	3.4102	2.2506
H7	2.1849	1.0868	2.0976	2.6212	3.0746	2.5738		2.4448	3.0727	3.4662
H8	3.4834	2.1065	1.0834	4.3568	3.7012	4.0451	2.4448		1.8478	5.2205
H9	2.7570	2.1074	1.0855	3.8417	2.4230	3.4102	3.0727	1.8478		4.5243
H10	1.9378	3.1824	4.2889	0.9574	2.3925	2.2506	3.4662	5.2205	4.5243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.589	C1	C2	H7	114.950
C1	O4	H10	107.804	C2	C1	O4	108.521
C2	C1	H5	109.785	C2	C1	H6	108.608
C2	C3	H8	121.616	C2	C3	H9	121.524
C3	C2	H7	120.456	O4	C1	H5	111.739
O4	C1	H6	110.485	H5	C1	H6	107.657
H8	C3	H9	116.860

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

using model chemistry: mPW1PW91/6-311G**

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	-0.017
2	C	-0.171
3	C	-0.223
4	O	-0.404
5	H	0.105
6	H	0.111
7	H	0.119
8	H	0.124
9	H	0.113
10	H	0.241

	x	y	z	Total
	0.455	1.337	0.912	1.681
CHELPG
AIM
ESP

	x	y	z
x	7.663	-0.159	0.783
y	-0.159	5.039	-0.419
z	0.783	-0.419	4.074

<r²>	92.466
(<r²>)^1/2	9.616

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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