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	hartrees
Energy at 0K	-193.091119
Energy at 298.15K	-193.097284
HF Energy	-193.091119
Nuclear repulsion energy	114.957640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3540	3.89
2	A	3262	3136	31.20
3	A	3188	3065	9.14
4	A	3154	3032	11.61
5	A	3066	2947	57.87
6	A	3002	2886	69.82
7	A	1711	1645	3.27
8	A	1517	1459	3.16
9	A	1483	1426	19.50
10	A	1424	1368	2.53
11	A	1321	1270	0.43
12	A	1273	1224	15.59
13	A	1219	1172	35.20
14	A	1156	1112	20.22
15	A	1051	1010	10.94
16	A	1007	968	32.12
17	A	993	954	152.21
18	A	970	932	17.40
19	A	920	885	1.70
20	A	653	627	6.95
21	A	448	431	4.42
22	A	327	314	13.80
23	A	244	234	177.93
24	A	107	103	4.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.578	0.490	0.264
C2	-0.670	-0.352	0.253
C3	-1.867	0.057	-0.212
O4	1.660	-0.323	-0.310
H5	0.426	1.413	-0.316
H6	0.830	0.766	1.303
H7	-0.551	-1.351	0.676
H8	-2.743	-0.585	-0.168
H9	-2.006	1.043	-0.653
H10	2.524	0.126	-0.197

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5059	2.5281	1.4699	1.1006	1.1040	2.1981	3.5176	2.7972	2.0332
C2	1.5059		1.3478	2.3974	2.1545	2.1456	1.0903	2.1282	2.1339	3.2615
C3	2.5281	1.3478		3.5486	2.6656	3.1735	2.1215	1.0874	1.0890	4.3919
O4	1.4699	2.3974	3.5486		2.1295	2.1154	2.6300	4.4133	3.9271	0.9806
H5	1.1006	2.1545	2.6656	2.1295		1.7898	3.0942	3.7493	2.4828	2.4644
H6	1.1040	2.1456	3.1735	2.1154	1.7898		2.6039	4.0937	3.4565	2.3518
H7	2.1981	1.0903	2.1215	2.6300	3.0942	2.6039		2.4704	3.1003	3.5217
H8	3.5176	2.1282	1.0874	4.4133	3.7493	4.0937	2.4704		1.8520	5.3156
H9	2.7972	2.1339	1.0890	3.9271	2.4828	3.4565	3.1003	1.8520		4.6446
H10	2.0332	3.2615	4.3919	0.9806	2.4644	2.3518	3.5217	5.3156	4.6446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.639	C1	C2	H7	114.763
C1	O4	H10	110.548	C2	C1	O4	107.333
C2	C1	H5	110.533	C2	C1	H6	109.629
C2	C3	H8	121.474	C2	C3	H9	121.899
C3	C2	H7	120.591	O4	C1	H5	111.063
O4	C1	H6	109.722	H5	C1	H6	108.550
H8	C3	H9	116.626

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

using model chemistry: B3LYP/SDD

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	-0.318
2	C	-0.008
3	C	-0.539
4	O	-0.489
5	H	0.186
6	H	0.181
7	H	0.224
8	H	0.211
9	H	0.208
10	H	0.346

	x	y	z	Total
	0.351	1.791	1.056	2.108
CHELPG
AIM
ESP

	x	y	z
x	7.480	-0.212	0.796
y	-0.212	4.410	-0.387
z	0.796	-0.387	3.483

<r²>	95.104
(<r²>)^1/2	9.752

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

using model chemistry: B3LYP/SDD

States and conformations

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