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	hartrees
Energy at 0K	-193.035452
Energy at 298.15K	-193.041665
HF Energy	-193.035452
Nuclear repulsion energy	116.825719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3730	32.62
2	A	3269	3127	13.98
3	A	3197	3059	6.28
4	A	3175	3037	10.41
5	A	3057	2924	42.73
6	A	3010	2879	54.88
7	A	1745	1669	2.16
8	A	1512	1447	2.28
9	A	1474	1410	17.97
10	A	1418	1357	4.91
11	A	1313	1256	0.59
12	A	1278	1222	15.03
13	A	1231	1178	58.58
14	A	1162	1111	23.94
15	A	1095	1048	100.30
16	A	1032	987	16.91
17	A	969	927	23.87
18	A	958	917	36.32
19	A	925	885	2.05
20	A	656	628	6.37
21	A	448	428	4.21
22	A	328	314	10.86
23	A	253	242	140.10
24	A	115	110	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.450	0.281
C2	-0.665	-0.364	0.245
C3	-1.833	0.078	-0.212
O4	1.624	-0.297	-0.330
H5	0.423	1.406	-0.232
H6	0.840	0.669	1.328
H7	-0.575	-1.373	0.639
H8	-2.723	-0.540	-0.189
H9	-1.940	1.077	-0.623
H10	2.462	0.145	-0.169

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4918	2.4953	1.4188	1.0974	1.0995	2.1897	3.4842	2.7540	1.9550
C2	1.4918		1.3298	2.3619	2.1321	2.1225	1.0870	2.1102	2.1109	3.1956
C3	2.4953	1.3298		3.4798	2.6183	3.1410	2.1008	1.0836	1.0857	4.2962
O4	1.4188	2.3619	3.4798		2.0861	2.0733	2.6334	4.3561	3.8311	0.9606
H5	1.0974	2.1321	2.6183	2.0861		1.7752	3.0787	3.6996	2.4178	2.3985
H6	1.0995	2.1225	3.1410	2.0733	1.7752		2.5780	4.0568	3.4208	2.2690
H7	2.1897	1.0870	2.1008	2.6334	3.0787	2.5780		2.4481	3.0758	3.4899
H8	3.4842	2.1102	1.0836	4.3561	3.6996	4.0568	2.4481		1.8485	5.2300
H9	2.7540	2.1109	1.0857	3.8311	2.4178	3.4208	3.0758	1.8485		4.5228
H10	1.9550	3.1956	4.2962	0.9606	2.3985	2.2690	3.4899	5.2300	4.5228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.246	C1	C2	H7	115.332
C1	O4	H10	108.973	C2	C1	O4	108.455
C2	C1	H5	109.933	C2	C1	H6	109.053
C2	C3	H8	121.608	C2	C3	H9	121.500
C3	C2	H7	120.417	O4	C1	H5	111.365
O4	C1	H6	110.191	H5	C1	H6	107.820
H8	C3	H9	116.892

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

using model chemistry: B1B95/6-31+G**

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	-0.281
2	C	0.059
3	C	-0.344
4	O	-0.514
5	H	0.134
6	H	0.143
7	H	0.160
8	H	0.151
9	H	0.143
10	H	0.349

	x	y	z	Total
	0.367	1.463	0.992	1.805
CHELPG
AIM
ESP

	x	y	z
x	8.000	-0.307	0.665
y	-0.307	5.456	-0.255
z	0.665	-0.255	4.950

<r²>	92.801
(<r²>)^1/2	9.633

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

using model chemistry: B1B95/6-31+G**

States and conformations

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