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	hartrees
Energy at 0K	-193.158098
Energy at 298.15K	-193.164333
HF Energy	-193.158098
Nuclear repulsion energy	116.482329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3660	6.70
2	A	3210	3102	24.35
3	A	3145	3039	9.31
4	A	3127	3021	17.38
5	A	2999	2898	60.15
6	A	2960	2860	69.41
7	A	1722	1664	2.12
8	A	1525	1474	1.64
9	A	1485	1435	13.03
10	A	1437	1388	3.82
11	A	1320	1275	1.04
12	A	1288	1244	34.05
13	A	1249	1207	60.61
14	A	1167	1127	12.73
15	A	1057	1021	84.99
16	A	1032	997	21.71
17	A	973	940	10.28
18	A	944	912	46.87
19	A	921	890	2.79
20	A	651	629	5.57
21	A	452	436	4.41
22	A	331	320	11.33
23	A	268	259	139.09
24	A	116	112	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.461	0.271
C2	-0.668	-0.356	0.246
C3	-1.841	0.070	-0.209
O4	1.633	-0.307	-0.323
H5	0.431	1.409	-0.263
H6	0.837	0.704	1.315
H7	-0.567	-1.361	0.651
H8	-2.727	-0.555	-0.176
H9	-1.965	1.064	-0.632
H10	2.468	0.144	-0.161

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4966	2.5044	1.4279	1.0992	1.1017	2.1888	3.4938	2.7722	1.9567
C2	1.4966		1.3283	2.3707	2.1404	2.1291	1.0882	2.1113	2.1138	3.2015
C3	2.5044	1.3283		3.4962	2.6374	3.1462	2.1004	1.0849	1.0869	4.3098
O4	1.4279	2.3707	3.4962		2.0962	2.0831	2.6260	4.3694	3.8626	0.9632
H5	1.0992	2.1404	2.6374	2.0962		1.7762	3.0826	3.7197	2.4484	2.3999
H6	1.1017	2.1291	3.1462	2.0831	1.7762		2.5837	4.0639	3.4316	2.2694
H7	2.1888	1.0882	2.1004	2.6260	3.0826	2.5837		2.4498	3.0790	3.4832
H8	3.4938	2.1113	1.0849	4.3694	3.7197	4.0639	2.4498		1.8461	5.2419
H9	2.7722	2.1138	1.0869	3.8626	2.4484	3.4316	3.0790	1.8461		4.5517
H10	1.9567	3.2015	4.3098	0.9632	2.3999	2.2694	3.4832	5.2419	4.5517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.780	C1	C2	H7	114.813
C1	O4	H10	108.262	C2	C1	O4	108.292
C2	C1	H5	110.148	C2	C1	H6	109.115
C2	C3	H8	121.739	C2	C3	H9	121.824
C3	C2	H7	120.403	O4	C1	H5	111.436
O4	C1	H6	110.212	H5	C1	H6	107.619
H8	C3	H9	116.437

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

using model chemistry: B3LYPultrafine/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	-0.211
2	C	-0.155
3	C	-0.426
4	O	-0.566
5	H	0.188
6	H	0.187
7	H	0.197
8	H	0.206
9	H	0.198
10	H	0.382

	x	y	z	Total
	0.467	1.412	0.919	1.748
CHELPG
AIM
ESP

	x	y	z
x	7.697	-0.130	0.791
y	-0.130	5.010	-0.440
z	0.791	-0.440	3.995

<r²>	93.255
(<r²>)^1/2	9.657

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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