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	hartrees
Energy at 0K	-191.947940
Energy at 298.15K	-191.954317
HF Energy	-191.947940
Nuclear repulsion energy	115.727169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3438	1.49
2	A	3261	3126	7.88
3	A	3179	3047	1.33
4	A	3168	3037	4.78
5	A	3041	2916	42.20
6	A	3006	2882	33.49
7	A	1755	1683	2.01
8	A	1571	1506	2.08
9	A	1516	1454	8.99
10	A	1464	1404	3.70
11	A	1349	1294	0.19
12	A	1291	1238	29.97
13	A	1266	1213	39.69
14	A	1168	1119	12.20
15	A	1069	1025	48.31
16	A	1064	1020	5.68
17	A	1021	978	75.18
18	A	1000	958	17.70
19	A	927	889	7.33
20	A	653	626	4.60
21	A	467	448	5.95
22	A	386	370	159.99
23	A	315	302	11.53
24	A	100	95	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.570	0.504	0.220
C2	-0.662	-0.364	0.209
C3	-1.862	0.052	-0.176
O4	1.664	-0.333	-0.254
H5	0.407	1.387	-0.412
H6	0.753	0.851	1.249
H7	-0.496	-1.375	0.570
H8	-2.731	-0.595	-0.141
H9	-2.022	1.059	-0.551
H10	2.504	0.189	-0.202

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5065	2.5049	1.4567	1.0990	1.1009	2.1878	3.4975	2.7601	2.0045
C2	1.5065		1.3275	2.3711	2.1436	2.1351	1.0860	2.1114	2.1100	3.2397
C3	2.5049	1.3275		3.5474	2.6431	3.0835	2.1116	1.0840	1.0864	4.3681
O4	1.4567	2.3711	3.5474		2.1367	2.1187	2.5353	4.4039	3.9506	0.9909
H5	1.0990	2.1436	2.6431	2.1367		1.7798	3.0674	3.7214	2.4543	2.4244
H6	1.1009	2.1351	3.0835	2.1187	1.7798		2.6406	4.0200	3.3140	2.3679
H7	2.1878	1.0860	2.1116	2.5353	3.0674	2.6406		2.4717	3.0835	3.4701
H8	3.4975	2.1114	1.0840	4.4039	3.7214	4.0200	2.4717		1.8459	5.2937
H9	2.7601	2.1100	1.0864	3.9506	2.4543	3.3140	3.0835	1.8459		4.6215
H10	2.0045	3.2397	4.3681	0.9909	2.4244	2.3679	3.4701	5.2937	4.6215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.107	C1	C2	H7	114.129
C1	O4	H10	108.466	C2	C1	O4	106.284
C2	C1	H5	109.730	C2	C1	H6	108.957
C2	C3	H8	121.895	C2	C3	H9	121.567
C3	C2	H7	121.748	O4	C1	H5	112.703
O4	C1	H6	111.105	H5	C1	H6	108.008
H8	C3	H9	116.537

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

using model chemistry: M06-2X/3-21G

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	-0.186
2	C	-0.190
3	C	-0.394
4	O	-0.580
5	H	0.187
6	H	0.196
7	H	0.223
8	H	0.203
9	H	0.191
10	H	0.350

	x	y	z	Total
	0.383	1.702	0.696	1.878
CHELPG
AIM
ESP

	x	y	z
x	6.927	-0.119	0.683
y	-0.119	4.301	-0.465
z	0.683	-0.465	2.843

<r²>	94.094
(<r²>)^1/2	9.700

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

using model chemistry: M06-2X/3-21G

States and conformations

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