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	hartrees
Energy at 0K	-191.915557
Energy at 298.15K	-191.922020
HF Energy	-191.915557
Nuclear repulsion energy	117.438897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4113	3696	43.40
2	A	3409	3063	24.86
3	A	3352	3012	7.27
4	A	3328	2990	18.16
5	A	3212	2886	66.16
6	A	3169	2847	77.26
7	A	1886	1694	1.08
8	A	1671	1502	1.36
9	A	1623	1458	23.45
10	A	1565	1406	8.24
11	A	1432	1286	1.53
12	A	1395	1253	21.37
13	A	1361	1222	110.13
14	A	1264	1136	28.90
15	A	1191	1070	76.35
16	A	1142	1026	7.51
17	A	1083	973	54.57
18	A	1060	953	7.55
19	A	988	888	3.84
20	A	709	637	4.71
21	A	481	432	4.35
22	A	360	323	12.15
23	A	287	258	150.03
24	A	122	109	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.590	0.453	0.272
C2	-0.669	-0.361	0.237
C3	-1.830	0.078	-0.205
O4	1.620	-0.303	-0.312
H5	0.444	1.392	-0.255
H6	0.839	0.689	1.306
H7	-0.576	-1.362	0.623
H8	-2.711	-0.538	-0.184
H9	-1.948	1.070	-0.607
H10	2.443	0.154	-0.213

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4993	2.4949	1.4051	1.0873	1.0897	2.1858	3.4765	2.7564	1.9387
C2	1.4993		1.3173	2.3552	2.1339	2.1257	1.0775	2.0923	2.0966	3.1866
C3	2.4949	1.3173		3.4729	2.6269	3.1274	2.0813	1.0753	1.0769	4.2738
O4	1.4051	2.3552	3.4729		2.0643	2.0531	2.6120	4.3395	3.8349	0.9468
H5	1.0873	2.1339	2.6269	2.0643		1.7574	3.0659	3.6993	2.4395	2.3518
H6	1.0897	2.1257	3.1274	2.0531	1.7574		2.5841	4.0408	3.4024	2.2732
H7	2.1858	1.0775	2.0813	2.6120	3.0659	2.5841		2.4262	3.0515	3.4810
H8	3.4765	2.0923	1.0753	4.3395	3.6993	4.0408	2.4262		1.8294	5.2005
H9	2.7564	2.0966	1.0769	3.8349	2.4395	3.4024	3.0515	1.8294		4.5032
H10	1.9387	3.1866	4.2738	0.9468	2.3518	2.2732	3.4810	5.2005	4.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.567	C1	C2	H7	115.060
C1	O4	H10	109.493	C2	C1	O4	108.329
C2	C1	H5	110.155	C2	C1	H6	109.364
C2	C3	H8	121.641	C2	C3	H9	121.929
C3	C2	H7	120.367	O4	C1	H5	111.199
O4	C1	H6	110.125	H5	C1	H6	107.657
H8	C3	H9	116.430

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

using model chemistry: HF/6-31G*

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	-0.029
2	C	-0.124
3	C	-0.398
4	O	-0.735
5	H	0.150
6	H	0.148
7	H	0.195
8	H	0.180
9	H	0.173
10	H	0.439

	x	y	z	Total
	0.367	1.515	0.880	1.790
CHELPG
AIM
ESP

	x	y	z
x	6.951	-0.242	0.863
y	-0.242	4.476	-0.526
z	0.863	-0.526	3.404

<r²>	92.069
(<r²>)^1/2	9.595

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

using model chemistry: HF/6-31G*

States and conformations

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