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	hartrees
Energy at 0K	-193.081182
Energy at 298.15K	-193.087406
HF Energy	-193.081182
Nuclear repulsion energy	116.669720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3715	32.44
2	A	3270	3112	12.78
3	A	3198	3043	6.00
4	A	3176	3023	10.27
5	A	3057	2910	41.87
6	A	3009	2864	54.34
7	A	1741	1657	2.29
8	A	1516	1443	2.31
9	A	1477	1406	18.42
10	A	1422	1354	4.28
11	A	1317	1254	0.66
12	A	1283	1221	15.92
13	A	1236	1177	58.94
14	A	1166	1110	21.45
15	A	1093	1041	100.30
16	A	1034	984	17.82
17	A	972	926	22.22
18	A	961	914	41.32
19	A	927	882	2.22
20	A	657	626	6.63
21	A	449	428	4.24
22	A	332	316	11.00
23	A	252	240	140.68
24	A	115	110	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.450	0.282
C2	-0.666	-0.364	0.245
C3	-1.836	0.079	-0.212
O4	1.627	-0.296	-0.331
H5	0.426	1.408	-0.232
H6	0.841	0.668	1.330
H7	-0.577	-1.374	0.639
H8	-2.726	-0.541	-0.188
H9	-1.945	1.078	-0.624
H10	2.465	0.144	-0.166

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4939	2.4996	1.4206	1.0985	1.1007	2.1923	3.4887	2.7602	1.9560
C2	1.4939		1.3317	2.3660	2.1353	2.1247	1.0880	2.1122	2.1141	3.1990
C3	2.4996	1.3317		3.4859	2.6238	3.1454	2.1028	1.0846	1.0866	4.3021
O4	1.4206	2.3660	3.4859		2.0880	2.0756	2.6382	4.3625	3.8385	0.9611
H5	1.0985	2.1353	2.6238	2.0880		1.7772	3.0827	3.7060	2.4253	2.4001
H6	1.1007	2.1247	3.1454	2.0756	1.7772		2.5801	4.0611	3.4277	2.2693
H7	2.1923	1.0880	2.1028	2.6382	3.0827	2.5801		2.4493	3.0792	3.4937
H8	3.4887	2.1122	1.0846	4.3625	3.7060	4.0611	2.4493		1.8499	5.2362
H9	2.7602	2.1141	1.0866	3.8385	2.4253	3.4277	3.0792	1.8499		4.5308
H10	1.9560	3.1990	4.3021	0.9611	2.4001	2.2693	3.4937	5.2362	4.5308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.307	C1	C2	H7	115.329
C1	O4	H10	108.899	C2	C1	O4	108.518
C2	C1	H5	109.975	C2	C1	H6	109.008
C2	C3	H8	121.556	C2	C3	H9	121.574
C3	C2	H7	120.358	O4	C1	H5	111.322
O4	C1	H6	110.171	H5	C1	H6	107.821
H8	C3	H9	116.870

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.336
2	C	0.075
3	C	-0.366
4	O	-0.506
5	H	0.144
6	H	0.151
7	H	0.171
8	H	0.161
9	H	0.154
10	H	0.352

	x	y	z	Total
	0.366	1.469	1.002	1.816
CHELPG
AIM
ESP

	x	y	z
x	8.023	-0.319	0.669
y	-0.319	5.444	-0.250
z	0.669	-0.250	4.961

<r²>	93.034
(<r²>)^1/2	9.645

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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