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	hartrees
Energy at 0K	-192.044243
Energy at 298.15K	-192.050470
HF Energy	-192.044243
Nuclear repulsion energy	115.446008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3347	1.66
2	A	3234	3120	16.94
3	A	3179	3067	3.83
4	A	3152	3041	8.24
5	A	3008	2902	55.63
6	A	2965	2861	56.09
7	A	1724	1664	1.94
8	A	1572	1517	1.96
9	A	1512	1459	8.22
10	A	1456	1405	4.58
11	A	1346	1299	0.15
12	A	1287	1241	35.61
13	A	1247	1203	32.80
14	A	1161	1120	8.24
15	A	1048	1012	9.91
16	A	1024	988	25.10
17	A	986	951	66.98
18	A	973	939	41.85
19	A	913	881	5.35
20	A	639	617	5.05
21	A	461	445	4.73
22	A	312	301	11.55
23	A	283	273	141.64
24	A	105	101	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.572	0.504	0.225
C2	-0.664	-0.357	0.219
C3	-1.865	0.049	-0.183
O4	1.666	-0.337	-0.266
H5	0.407	1.397	-0.397
H6	0.765	0.845	1.256
H7	-0.505	-1.361	0.604
H8	-2.733	-0.599	-0.137
H9	-2.027	1.047	-0.581
H10	2.506	0.189	-0.179

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5058	2.5116	1.4650	1.1007	1.1037	2.1864	3.5027	2.7748	2.0014
C2	1.5058		1.3298	2.3801	2.1457	2.1358	1.0867	2.1137	2.1145	3.2416
C3	2.5116	1.3298		3.5526	2.6504	3.1016	2.1106	1.0848	1.0868	4.3732
O4	1.4650	2.3801	3.5526		2.1468	2.1280	2.5534	4.4090	3.9570	0.9954
H5	1.1007	2.1457	2.6504	2.1468		1.7794	3.0726	3.7304	2.4667	2.4316
H6	1.1037	2.1358	3.1016	2.1280	1.7794		2.6279	4.0327	3.3485	2.3504
H7	2.1864	1.0867	2.1106	2.5534	3.0726	2.6279		2.4683	3.0853	3.4764
H8	3.5027	2.1137	1.0848	4.4090	3.7304	4.0327	2.4683		1.8454	5.2988
H9	2.7748	2.1145	1.0868	3.9570	2.4667	3.3485	3.0853	1.8454		4.6319
H10	2.0014	3.2416	4.3732	0.9954	2.4316	2.3504	3.4764	5.2988	4.6319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.572	C1	C2	H7	114.023
C1	O4	H10	107.333	C2	C1	O4	106.475
C2	C1	H5	109.841	C2	C1	H6	108.895
C2	C3	H8	121.856	C2	C3	H9	121.766
C3	C2	H7	121.389	O4	C1	H5	112.826
O4	C1	H6	111.105	H5	C1	H6	107.651
H8	C3	H9	116.378

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

using model chemistry: B3LYP/3-21G

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	-0.190
2	C	-0.153
3	C	-0.377
4	O	-0.547
5	H	0.178
6	H	0.184
7	H	0.203
8	H	0.188
9	H	0.179
10	H	0.334

	x	y	z	Total
	0.393	1.585	0.734	1.790
CHELPG
AIM
ESP

	x	y	z
x	7.124	-0.071	0.732
y	-0.071	4.386	-0.482
z	0.732	-0.482	2.943

<r²>	94.423
(<r²>)^1/2	9.717

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

using model chemistry: B3LYP/3-21G

States and conformations

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