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	hartrees
Energy at 0K	-191.874737
Energy at 298.15K	-191.881136
HF Energy	-191.874737
Nuclear repulsion energy	116.271092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4063	3658	27.35
2	A	3433	3091	37.79
3	A	3379	3043	8.03
4	A	3330	2998	16.34
5	A	3262	2937	63.06
6	A	3204	2885	80.26
7	A	1849	1665	4.55
8	A	1665	1499	1.67
9	A	1612	1452	24.59
10	A	1549	1395	7.62
11	A	1436	1293	0.79
12	A	1383	1245	7.69
13	A	1324	1192	62.43
14	A	1248	1124	51.05
15	A	1151	1036	1.72
16	A	1126	1014	90.43
17	A	1110	999	123.19
18	A	1068	961	9.63
19	A	986	888	2.97
20	A	707	636	8.29
21	A	485	437	5.83
22	A	352	317	15.97
23	A	263	237	222.40
24	A	106	96	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.576	0.488	0.249
C2	-0.667	-0.354	0.233
C3	-1.858	0.059	-0.197
O4	1.651	-0.316	-0.282
H5	0.442	1.385	-0.343
H6	0.813	0.779	1.269
H7	-0.540	-1.350	0.617
H8	-2.719	-0.583	-0.161
H9	-2.011	1.043	-0.602
H10	2.505	0.104	-0.236

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5017	2.5118	1.4433	1.0839	1.0866	2.1815	3.4885	2.7798	2.0255
C2	1.5017		1.3319	2.3750	2.1425	2.1324	1.0749	2.1014	2.1110	3.2392
C3	2.5118	1.3319		3.5300	2.6599	3.1308	2.0940	1.0736	1.0755	4.3636
O4	1.4433	2.3750	3.5300		2.0878	2.0756	2.5842	4.3792	3.9191	0.9528
H5	1.0839	2.1425	2.6599	2.0878		1.7616	3.0612	3.7280	2.4908	2.4307
H6	1.0866	2.1324	3.1308	2.0756	1.7616		2.6057	4.0460	3.3976	2.3630
H7	2.1815	1.0749	2.0940	2.5842	3.0612	2.6057		2.4374	3.0624	3.4804
H8	3.4885	2.1014	1.0736	4.3792	3.7280	4.0460	2.4374		1.8269	5.2689
H9	2.7798	2.1110	1.0755	3.9191	2.4908	3.3976	3.0624	1.8269		4.6273
H10	2.0255	3.2392	4.3636	0.9528	2.4307	2.3630	3.4804	5.2689	4.6273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.753	C1	C2	H7	114.694
C1	O4	H10	113.840	C2	C1	O4	107.489
C2	C1	H5	110.883	C2	C1	H6	109.909
C2	C3	H8	121.380	C2	C3	H9	122.176
C3	C2	H7	120.549	O4	C1	H5	110.601
O4	C1	H6	109.445	H5	C1	H6	108.505
H8	C3	H9	116.443

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

using model chemistry: HF/SDD

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	-0.174
2	C	0.001
3	C	-0.499
4	O	-0.640
5	H	0.168
6	H	0.166
7	H	0.208
8	H	0.196
9	H	0.181
10	H	0.394

	x	y	z	Total
	0.393	2.010	0.996	2.278
CHELPG
AIM
ESP

	x	y	z
x	7.210	-0.414	0.830
y	-0.414	4.242	-0.427
z	0.830	-0.427	3.299

<r²>	94.143
(<r²>)^1/2	9.703

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

using model chemistry: HF/SDD

States and conformations

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