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	hartrees
Energy at 0K	-193.056722
Energy at 298.15K	-193.062972
HF Energy	-193.056722
Nuclear repulsion energy	117.101588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3696	11.65
2	A	3245	3111	21.81
3	A	3180	3048	8.67
4	A	3156	3025	15.46
5	A	3032	2907	59.16
6	A	2992	2868	66.50
7	A	1748	1676	2.13
8	A	1526	1463	2.20
9	A	1489	1427	12.77
10	A	1437	1377	4.41
11	A	1319	1264	2.03
12	A	1291	1237	29.35
13	A	1255	1203	68.35
14	A	1171	1122	17.50
15	A	1101	1055	87.46
16	A	1038	995	18.15
17	A	974	934	8.91
18	A	948	909	47.13
19	A	929	890	2.57
20	A	654	627	5.69
21	A	451	432	4.72
22	A	325	312	11.57
23	A	271	260	143.22
24	A	118	113	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.584	0.455	0.268
C2	-0.662	-0.359	0.239
C3	-1.833	0.073	-0.204
O4	1.624	-0.302	-0.318
H5	0.424	1.402	-0.263
H6	0.827	0.697	1.312
H7	-0.559	-1.367	0.629
H8	-2.718	-0.550	-0.175
H9	-1.954	1.071	-0.612
H10	2.454	0.150	-0.159

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4888	2.4914	1.4143	1.0971	1.0994	2.1817	3.4793	2.7553	1.9427
C2	1.4888		1.3239	2.3541	2.1296	2.1180	1.0861	2.1054	2.1065	3.1827
C3	2.4914	1.3239		3.4792	2.6200	3.1242	2.0953	1.0827	1.0849	4.2878
O4	1.4143	2.3541	3.4792		2.0855	2.0721	2.6080	4.3516	3.8439	0.9584
H5	1.0971	2.1296	2.6200	2.0855		1.7717	3.0717	3.7002	2.4264	2.3876
H6	1.0994	2.1180	3.1242	2.0721	1.7717		2.5790	4.0411	3.4021	2.2610
H7	2.1817	1.0861	2.0953	2.6080	3.0717	2.5790		2.4441	3.0709	3.4649
H8	3.4793	2.1054	1.0827	4.3516	3.7002	4.0411	2.4441		1.8443	5.2192
H9	2.7553	2.1065	1.0849	3.8439	2.4264	3.4021	3.0709	1.8443		4.5261
H10	1.9427	3.1827	4.2878	0.9584	2.3876	2.2610	3.4649	5.2192	4.5261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.587	C1	C2	H7	114.942
C1	O4	H10	108.396	C2	C1	O4	108.342
C2	C1	H5	109.959	C2	C1	H6	108.903
C2	C3	H8	121.731	C2	C3	H9	121.663
C3	C2	H7	120.466	O4	C1	H5	111.663
O4	C1	H6	110.416	H5	C1	H6	107.526
H8	C3	H9	116.606

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

using model chemistry: B1B95/6-311G*

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	-0.241
2	C	-0.171
3	C	-0.444
4	O	-0.570
5	H	0.199
6	H	0.199
7	H	0.210
8	H	0.217
9	H	0.208
10	H	0.391

	x	y	z	Total
	0.501	1.417	0.912	1.758
CHELPG
AIM
ESP

	x	y	z
x	7.548	-0.143	0.772
y	-0.143	4.972	-0.424
z	0.772	-0.424	3.939

<r²>	92.262
(<r²>)^1/2	9.605

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

using model chemistry: B1B95/6-311G*

States and conformations

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