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	hartrees
Energy at 0K	-193.035523
Energy at 298.15K	-193.041633
HF Energy	-193.035523
Nuclear repulsion energy	115.386276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3629	2.68
2	A	3155	3130	21.63
3	A	3081	3057	7.81
4	A	3070	3046	16.34
5	A	2910	2887	63.67
6	A	2871	2849	68.39
7	A	1672	1660	1.04
8	A	1482	1471	1.84
9	A	1440	1429	11.71
10	A	1392	1381	8.27
11	A	1284	1274	0.56
12	A	1243	1233	37.07
13	A	1199	1190	35.66
14	A	1133	1124	8.69
15	A	1007	1000	22.39
16	A	999	991	79.47
17	A	939	932	9.91
18	A	911	904	29.57
19	A	892	885	2.07
20	A	632	627	4.33
21	A	435	431	3.55
22	A	321	318	8.16
23	A	250	248	110.66
24	A	114	113	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.591	0.462	0.280
C2	-0.674	-0.358	0.257
C3	-1.853	0.072	-0.218
O4	1.645	-0.311	-0.337
H5	0.426	1.427	-0.242
H6	0.851	0.700	1.335
H7	-0.582	-1.365	0.682
H8	-2.751	-0.551	-0.183
H9	-1.967	1.068	-0.657
H10	2.483	0.156	-0.151

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5083	2.5249	1.4454	1.1096	1.1120	2.2078	3.5223	2.7903	1.9644
C2	1.5083		1.3420	2.3950	2.1562	2.1465	1.0963	2.1312	2.1307	3.2250
C3	2.5249	1.3420		3.5214	2.6521	3.1809	2.1193	1.0927	1.0944	4.3377
O4	1.4454	2.3950	3.5214		2.1250	2.1090	2.6660	4.4053	3.8791	0.9769
H5	1.1096	2.1562	2.6521	2.1250		1.7874	3.1089	3.7428	2.4548	2.4197
H6	1.1120	2.1465	3.1809	2.1090	1.7874		2.5968	4.1032	3.4697	2.2733
H7	2.2078	1.0963	2.1193	2.6660	3.1089	2.5968		2.4730	3.1031	3.5212
H8	3.5223	2.1312	1.0927	4.4053	3.7428	4.1032	2.4730		1.8600	5.2814
H9	2.7903	2.1307	1.0944	3.8791	2.4548	3.4697	3.1031	1.8600		4.5701
H10	1.9644	3.2250	4.3377	0.9769	2.4197	2.2733	3.5212	5.2814	4.5701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.608	C1	C2	H7	115.001
C1	O4	H10	106.782	C2	C1	O4	108.341
C2	C1	H5	109.966	C2	C1	H6	109.067
C2	C3	H8	121.833	C2	C3	H9	121.649
C3	C2	H7	120.386	O4	C1	H5	111.878
O4	C1	H6	110.426	H5	C1	H6	107.132
H8	C3	H9	116.517

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

using model chemistry: BLYP/6-31G**

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	0.020
2	C	0.011
3	C	-0.206
4	O	-0.501
5	H	0.071
6	H	0.077
7	H	0.075
8	H	0.084
9	H	0.079
10	H	0.290

	x	y	z	Total
	0.395	1.223	0.877	1.556
CHELPG
AIM
ESP

	x	y	z
x	7.731	-0.031	0.852
y	-0.031	4.910	-0.520
z	0.852	-0.520	3.727

<r²>	94.375
(<r²>)^1/2	9.715

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

using model chemistry: BLYP/6-31G**

States and conformations

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