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	hartrees
Energy at 0K	-190.382327
Energy at 298.15K	-190.388227
HF Energy	-190.382327
Nuclear repulsion energy	113.663571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3252	45.56
2	A	3480	3179	0.11
3	A	3378	3086	2.04
4	A	3328	3040	12.88
5	A	3218	2940	19.48
6	A	3120	2850	19.31
7	A	1804	1648	0.23
8	A	1626	1486	0.90
9	A	1567	1432	8.54
10	A	1520	1389	3.00
11	A	1370	1252	0.88
12	A	1329	1215	27.60
13	A	1259	1151	5.93
14	A	1171	1069	1.82
15	A	1101	1006	8.44
16	A	1070	978	13.19
17	A	986	901	0.60
18	A	959	876	19.62
19	A	943	862	2.82
20	A	654	597	2.19
21	A	429	392	1.55
22	A	316	289	5.77
23	A	299	273	63.32
24	A	88	80	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.602	0.467	0.299
C2	-0.697	-0.356	0.284
C3	-1.857	0.076	-0.241
O4	1.662	-0.343	-0.347
H5	0.425	1.444	-0.225
H6	0.865	0.711	1.367
H7	-0.629	-1.358	0.746
H8	-2.771	-0.541	-0.219
H9	-1.948	1.069	-0.711
H10	2.474	0.296	-0.232

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5374	2.5475	1.4829	1.1228	1.1263	2.2462	3.5576	2.8075	1.9537
C2	1.5374		1.3441	2.4419	2.1812	2.1796	1.1063	2.1417	2.1408	3.2780
C3	2.5475	1.3441		3.5454	2.6612	3.2247	2.1305	1.1022	1.1028	4.3364
O4	1.4829	2.4419	3.5454		2.1772	2.1640	2.7336	4.4388	3.8935	1.0397
H5	1.1228	2.1812	2.6612	2.1772		1.8072	3.1477	3.7620	2.4511	2.3485
H6	1.1263	2.1796	3.2247	2.1640	1.8072		2.6261	4.1594	3.5153	2.3058
H7	2.2462	1.1063	2.1305	2.7336	3.1477	2.6261		2.4877	3.1233	3.6496
H8	3.5576	2.1417	1.1022	4.4388	3.7620	4.1594	2.4877		1.8733	5.3107
H9	2.8075	2.1408	1.1028	3.8935	2.4511	3.5153	3.1233	1.8733		4.5142
H10	1.9537	3.2780	4.3364	1.0397	2.3485	2.3058	3.6496	5.3107	4.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.142	C1	C2	H7	115.377
C1	O4	H10	100.027	C2	C1	O4	107.885
C2	C1	H5	109.164	C2	C1	H6	108.841
C2	C3	H8	121.898	C2	C3	H9	121.762
C3	C2	H7	120.480	O4	C1	H5	112.617
O4	C1	H6	111.336	H5	C1	H6	106.933
H8	C3	H9	116.338

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

using model chemistry: PBEPBE/STO-3G

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	-0.076
2	C	-0.080
3	C	-0.170
4	O	-0.221
5	H	0.069
6	H	0.070
7	H	0.084
8	H	0.083
9	H	0.079
10	H	0.161

	x	y	z	Total
	0.319	1.149	0.578	1.325
CHELPG
AIM
ESP

	x	y	z
x	4.751	0.014	0.547
y	0.014	2.557	-0.363
z	0.547	-0.363	1.771

<r²>	95.036
(<r²>)^1/2	9.749

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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