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	hartrees
Energy at 0K	-193.043904
Energy at 298.15K	-193.050005
HF Energy	-193.043904
Nuclear repulsion energy	115.594089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3648	6.43
2	A	3146	3128	18.26
3	A	3074	3057	5.95
4	A	3064	3047	15.90
5	A	2899	2884	57.46
6	A	2864	2848	61.67
7	A	1660	1651	1.36
8	A	1466	1458	1.30
9	A	1433	1425	11.42
10	A	1389	1381	8.23
11	A	1283	1276	0.56
12	A	1240	1234	36.63
13	A	1195	1188	28.69
14	A	1128	1122	7.18
15	A	1009	1004	6.38
16	A	999	993	91.39
17	A	936	931	9.91
18	A	918	913	26.12
19	A	889	884	1.27
20	A	634	630	4.35
21	A	434	432	3.33
22	A	318	316	7.30
23	A	240	239	97.81
24	A	113	113	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.464	0.276
C2	-0.673	-0.356	0.256
C3	-1.851	0.069	-0.216
O4	1.642	-0.312	-0.333
H5	0.429	1.425	-0.255
H6	0.851	0.710	1.328
H7	-0.574	-1.361	0.680
H8	-2.747	-0.553	-0.179
H9	-1.970	1.064	-0.654
H10	2.479	0.147	-0.150

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5071	2.5225	1.4416	1.1092	1.1115	2.2023	3.5194	2.7892	1.9618
C2	1.5071		1.3382	2.3896	2.1559	2.1469	1.0952	2.1282	2.1267	3.2186
C3	2.5225	1.3382		3.5159	2.6536	3.1780	2.1165	1.0915	1.0933	4.3321
O4	1.4416	2.3896	3.5159		2.1201	2.1046	2.6523	4.3984	3.8780	0.9726
H5	1.1092	2.1559	2.6536	2.1201		1.7871	3.1048	3.7430	2.4586	2.4182
H6	1.1115	2.1469	3.1780	2.1046	1.7871		2.5957	4.1010	3.4657	2.2699
H7	2.2023	1.0952	2.1165	2.6523	3.1048	2.5957		2.4728	3.0993	3.5049
H8	3.5194	2.1282	1.0915	4.3984	3.7430	4.1010	2.4728		1.8561	5.2735
H9	2.7892	2.1267	1.0933	3.8780	2.4586	3.4657	3.0993	1.8561		4.5704
H10	1.9618	3.2186	4.3321	0.9726	2.4182	2.2699	3.5049	5.2735	4.5704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.774	C1	C2	H7	114.696
C1	O4	H10	107.099	C2	C1	O4	108.245
C2	C1	H5	110.047	C2	C1	H6	109.211
C2	C3	H8	121.980	C2	C3	H9	121.686
C3	C2	H7	120.526	O4	C1	H5	111.772
O4	C1	H6	110.372	H5	C1	H6	107.174
H8	C3	H9	116.332

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.120
2	C	0.090
3	C	-0.279
4	O	-0.371
5	H	0.074
6	H	0.079
7	H	0.075
8	H	0.096
9	H	0.088
10	H	0.267

	x	y	z	Total
	0.402	1.120	0.799	1.433
CHELPG
AIM
ESP

	x	y	z
x	7.895	-0.026	0.782
y	-0.026	5.118	-0.464
z	0.782	-0.464	4.089

<r²>	94.154
(<r²>)^1/2	9.703

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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