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	hartrees
Energy at 0K	-36.453876
Energy at 298.15K	-36.460051
HF Energy	-36.453876
Nuclear repulsion energy	64.904306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3559	4.39
2	A	3205	3123	35.41
3	A	3136	3056	10.54
4	A	3100	3021	16.44
5	A	3014	2938	59.87
6	A	2951	2876	71.63
7	A	1682	1639	2.21
8	A	1521	1482	2.18
9	A	1472	1434	15.74
10	A	1412	1376	5.73
11	A	1313	1279	0.12
12	A	1259	1227	15.94
13	A	1207	1176	42.62
14	A	1152	1123	20.29
15	A	1038	1011	15.12
16	A	998	973	74.30
17	A	971	947	88.64
18	A	956	932	14.03
19	A	912	889	1.54
20	A	652	635	6.03
21	A	440	429	3.92
22	A	326	318	14.10
23	A	242	236	168.39
24	A	104	101	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.581	0.486	0.280
C2	-0.677	-0.355	0.270
C3	-1.865	0.061	-0.225
O4	1.659	-0.319	-0.332
H5	0.426	1.422	-0.279
H6	0.854	0.738	1.320
H7	-0.572	-1.347	0.710
H8	-2.751	-0.570	-0.186
H9	-1.983	1.043	-0.684
H10	2.527	0.110	-0.178

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5132	2.5334	1.4782	1.1013	1.1044	2.2079	3.5257	2.7950	2.0347
C2	1.5132		1.3523	2.4128	2.1620	2.1541	1.0908	2.1337	2.1374	3.2689
C3	2.5334	1.3523		3.5461	2.6650	3.1995	2.1283	1.0882	1.0904	4.3929
O4	1.4782	2.4128	3.5461		2.1337	2.1201	2.6686	4.4190	3.9040	0.9806
H5	1.1013	2.1620	2.6650	2.1337		1.7918	3.1051	3.7504	2.4715	2.4793
H6	1.1044	2.1541	3.1995	2.1201	1.7918		2.5984	4.1194	3.4865	2.3324
H7	2.2079	1.0908	2.1283	2.6686	3.1051	2.5984		2.4803	3.1061	3.5381
H8	3.5257	2.1337	1.0882	4.4190	3.7504	4.1194	2.4803		1.8549	5.3215
H9	2.7950	2.1374	1.0904	3.9040	2.4715	3.4865	3.1061	1.8549		4.6334
H10	2.0347	3.2689	4.3929	0.9806	2.4793	2.3324	3.5381	5.3215	4.6334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.192	C1	C2	H7	114.998
C1	O4	H10	110.044	C2	C1	O4	107.528
C2	C1	H5	110.584	C2	C1	H6	109.778
C2	C3	H8	121.547	C2	C3	H9	121.721
C3	C2	H7	120.806	O4	C1	H5	110.776
O4	C1	H6	109.509	H5	C1	H6	108.654
H8	C3	H9	116.732

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

using model chemistry: B3LYP/CEP-121G

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	-0.312
2	C	0.173
3	C	-0.399
4	O	-0.472
5	H	0.140
6	H	0.133
7	H	0.147
8	H	0.125
9	H	0.135
10	H	0.331

	x	y	z	Total
	0.330	1.696	1.127	2.063
CHELPG
AIM
ESP

	x	y	z
x	8.166	-0.215	0.866
y	-0.215	5.124	-0.445
z	0.866	-0.445	4.230

<r²>	80.105
(<r²>)^1/2	8.950

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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