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	hartrees
Energy at 0K	-193.035814
Energy at 298.15K	-193.042030
HF Energy	-192.789926
Nuclear repulsion energy	116.719191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3686	29.85
2	A	3244	3117	11.70
3	A	3173	3049	5.12
4	A	3154	3031	9.45
5	A	3048	2929	33.55
6	A	3006	2889	47.77
7	A	1708	1641	2.18
8	A	1523	1464	1.94
9	A	1478	1421	14.46
10	A	1426	1371	6.24
11	A	1322	1270	0.20
12	A	1282	1232	13.30
13	A	1237	1189	49.28
14	A	1167	1122	14.97
15	A	1051	1010	91.87
16	A	1033	993	22.98
17	A	974	936	18.31
18	A	962	925	33.04
19	A	925	889	0.83
20	A	660	635	6.07
21	A	446	429	3.43
22	A	335	322	10.48
23	A	235	226	110.31
24	A	114	110	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.583	0.451	0.295
C2	-0.670	-0.360	0.261
C3	-1.826	0.078	-0.225
O4	1.621	-0.301	-0.342
H5	0.424	1.407	-0.211
H6	0.858	0.657	1.335
H7	-0.592	-1.358	0.674
H8	-2.715	-0.535	-0.205
H9	-1.918	1.067	-0.654
H10	2.457	0.149	-0.197

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4925	2.4929	1.4311	1.0934	1.0952	2.1910	3.4789	2.7454	1.9615
C2	1.4925		1.3290	2.3688	2.1310	2.1262	1.0836	2.1057	2.1056	3.2009
C3	2.4929	1.3290		3.4698	2.6137	3.1580	2.0964	1.0801	1.0821	4.2846
O4	1.4311	2.3688	3.4698		2.0893	2.0764	2.6548	4.3444	3.8071	0.9610
H5	1.0934	2.1310	2.6137	2.0893		1.7724	3.0767	3.6918	2.4082	2.3912
H6	1.0952	2.1262	3.1580	2.0764	1.7724		2.5699	4.0698	3.4397	2.2725
H7	2.1910	1.0836	2.0964	2.6548	3.0767	2.5699		2.4411	3.0670	3.5116
H8	3.4789	2.1057	1.0801	4.3444	3.6918	4.0698	2.4411		1.8448	5.2179
H9	2.7454	2.1056	1.0821	3.8071	2.4082	3.4397	3.0670	1.8448		4.4946
H10	1.9615	3.2009	4.2846	0.9610	2.3912	2.2725	3.5116	5.2179	4.4946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.042	C1	C2	H7	115.624
C1	O4	H10	108.574	C2	C1	O4	108.222
C2	C1	H5	110.038	C2	C1	H6	109.552
C2	C3	H8	121.527	C2	C3	H9	121.349
C3	C2	H7	120.332	O4	C1	H5	111.005
O4	C1	H6	109.848	H5	C1	H6	108.168
H8	C3	H9	117.124

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

using model chemistry: B2PLYP/aug-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	-0.001
2	C	-0.189
3	C	-0.942
4	O	-0.484
5	H	0.220
6	H	0.280
7	H	0.337
8	H	0.415
9	H	0.228
10	H	0.135

	x	y	z	Total
	0.271	1.336	0.882	1.624
CHELPG
AIM
ESP

	x	y	z
x	8.522	-0.218	0.536
y	-0.218	6.032	-0.180
z	0.536	-0.180	5.623

<r²>	92.934
(<r²>)^1/2	9.640

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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