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	hartrees
Energy at 0K	-192.160270
Energy at 298.15K	-192.166406
HF Energy	-192.160270
Nuclear repulsion energy	117.323949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3710	32.80
2	A	3156	3121	6.22
3	A	3073	3039	3.61
4	A	3059	3026	6.48
5	A	2912	2880	37.99
6	A	2877	2845	47.36
7	A	1696	1677	3.28
8	A	1426	1410	4.35
9	A	1405	1389	12.93
10	A	1353	1338	6.37
11	A	1253	1239	1.27
12	A	1226	1213	22.10
13	A	1177	1164	34.90
14	A	1127	1115	12.18
15	A	1087	1076	115.01
16	A	990	979	14.39
17	A	936	926	13.51
18	A	911	901	40.34
19	A	900	890	1.74
20	A	641	634	7.25
21	A	444	439	4.08
22	A	315	311	7.78
23	A	238	235	114.45
24	A	119	118	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.577	0.443	0.275
C2	-0.656	-0.366	0.239
C3	-1.820	0.078	-0.206
O4	1.614	-0.288	-0.333
H5	0.392	1.413	-0.230
H6	0.821	0.667	1.335
H7	-0.555	-1.388	0.621
H8	-2.719	-0.540	-0.185
H9	-1.917	1.090	-0.608
H10	2.460	0.136	-0.117

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4754	2.4723	1.4070	1.1092	1.1103	2.1806	3.4705	2.7236	1.9478
C2	1.4754		1.3230	2.3430	2.1176	2.1098	1.0959	2.1135	2.1044	3.1765
C3	2.4723	1.3230		3.4565	2.5844	3.1142	2.1057	1.0910	1.0940	4.2816
O4	1.4070	2.3430	3.4565		2.0963	2.0793	2.6136	4.3437	3.8005	0.9698
H5	1.1092	2.1176	2.5844	2.0963		1.7857	3.0772	3.6739	2.3618	2.4328
H6	1.1103	2.1098	3.1142	2.0793	1.7857		2.5747	4.0377	3.3835	2.2535
H7	2.1806	1.0959	2.1057	2.6136	3.0772	2.5747		2.4605	3.0838	3.4584
H8	3.4705	2.1135	1.0910	4.3437	3.6739	4.0377	2.4605		1.8659	5.2237
H9	2.7236	2.1044	1.0940	3.8005	2.3618	3.3835	3.0838	1.8659		4.5064
H10	1.9478	3.1765	4.2816	0.9698	2.4328	2.2535	3.4584	5.2237	4.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.039	C1	C2	H7	115.204
C1	O4	H10	108.676	C2	C1	O4	108.730
C2	C1	H5	109.217	C2	C1	H6	108.539
C2	C3	H8	121.923	C2	C3	H9	120.783
C3	C2	H7	120.755	O4	C1	H5	112.307
O4	C1	H6	110.832	H5	C1	H6	107.137
H8	C3	H9	117.293

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

using model chemistry: LSDA/cc-pVTZ

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	-0.024
2	C	-0.087
3	C	-0.287
4	O	-0.294
5	H	0.058
6	H	0.074
7	H	0.128
8	H	0.121
9	H	0.111
10	H	0.200

	x	y	z	Total
	0.542	1.158	0.917	1.573
CHELPG
AIM
ESP

	x	y	z
x	8.387	-0.093	0.736
y	-0.093	5.735	-0.372
z	0.736	-0.372	4.735

<r²>	91.828
(<r²>)^1/2	9.583

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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