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	hartrees
Energy at 0K	-193.138193
Energy at 298.15K	-193.144410
HF Energy	-193.138193
Nuclear repulsion energy	117.081159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3734	29.77
2	A	3242	3110	12.98
3	A	3171	3041	5.67
4	A	3153	3024	10.55
5	A	3029	2906	42.50
6	A	2987	2865	52.43
7	A	1735	1665	2.71
8	A	1510	1449	2.08
9	A	1475	1415	14.65
10	A	1426	1368	5.11
11	A	1318	1264	0.69
12	A	1282	1230	21.24
13	A	1240	1190	52.86
14	A	1167	1120	13.41
15	A	1092	1048	95.76
16	A	1041	998	13.80
17	A	976	936	26.16
18	A	964	924	26.62
19	A	926	888	1.37
20	A	660	633	6.14
21	A	449	431	3.58
22	A	330	316	9.09
23	A	230	221	113.10
24	A	117	112	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.583	0.448	0.278
C2	-0.666	-0.362	0.244
C3	-1.829	0.077	-0.211
O4	1.624	-0.297	-0.329
H5	0.420	1.404	-0.234
H6	0.833	0.672	1.324
H7	-0.576	-1.369	0.637
H8	-2.717	-0.540	-0.186
H9	-1.935	1.074	-0.622
H10	2.454	0.148	-0.157

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4897	2.4890	1.4166	1.0961	1.0984	2.1855	3.4761	2.7468	1.9435
C2	1.4897		1.3230	2.3617	2.1272	2.1176	1.0852	2.1026	2.1025	3.1868
C3	2.4890	1.3230		3.4751	2.6111	3.1297	2.0925	1.0816	1.0836	4.2836
O4	1.4166	2.3617	3.4751		2.0856	2.0726	2.6315	4.3501	3.8255	0.9573
H5	1.0961	2.1272	2.6111	2.0856		1.7706	3.0723	3.6905	2.4097	2.3910
H6	1.0984	2.1176	3.1297	2.0726	1.7706		2.5734	4.0436	3.4078	2.2567
H7	2.1855	1.0852	2.0925	2.6315	3.0723	2.5734		2.4386	3.0659	3.4806
H8	3.4761	2.1026	1.0816	4.3501	3.6905	4.0436	2.4386		1.8454	5.2164
H9	2.7468	2.1025	1.0836	3.8255	2.4097	3.4078	3.0659	1.8454		4.5097
H10	1.9435	3.1868	4.2836	0.9573	2.3910	2.2567	3.4806	5.2164	4.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.382	C1	C2	H7	115.262
C1	O4	H10	108.360	C2	C1	O4	108.682
C2	C1	H5	109.762	C2	C1	H6	108.869
C2	C3	H8	121.628	C2	C3	H9	121.449
C3	C2	H7	120.351	O4	C1	H5	111.569
O4	C1	H6	110.352	H5	C1	H6	107.570
H8	C3	H9	116.923

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

using model chemistry: mPW1PW91/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	0.073
2	C	-0.093
3	C	-0.250
4	O	-0.325
5	H	0.041
6	H	0.047
7	H	0.109
8	H	0.109
9	H	0.100
10	H	0.189

	x	y	z	Total
	0.432	1.257	0.860	1.583
CHELPG
AIM
ESP

	x	y	z
x	8.013	-0.156	0.699
y	-0.156	5.412	-0.346
z	0.699	-0.346	4.585

<r²>	92.296
(<r²>)^1/2	9.607

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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