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	hartrees
Energy at 0K	-192.165107
Energy at 298.15K	-192.171228
HF Energy	-192.165107
Nuclear repulsion energy	117.260911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3709	34.69
2	A	3155	3125	5.44
3	A	3072	3043	3.33
4	A	3059	3030	5.66
5	A	2922	2894	31.05
6	A	2885	2858	43.82
7	A	1693	1677	3.37
8	A	1422	1409	4.79
9	A	1400	1387	15.99
10	A	1349	1337	5.18
11	A	1254	1242	0.95
12	A	1222	1211	16.80
13	A	1175	1164	31.13
14	A	1123	1112	15.19
15	A	1078	1068	118.36
16	A	988	979	14.65
17	A	935	926	15.28
18	A	912	903	38.23
19	A	900	891	1.26
20	A	641	635	7.39
21	A	443	438	4.13
22	A	315	312	8.50
23	A	230	228	111.74
24	A	118	117	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.575	0.441	0.280
C2	-0.658	-0.368	0.239
C3	-1.820	0.079	-0.208
O4	1.616	-0.288	-0.333
H5	0.397	1.411	-0.225
H6	0.826	0.660	1.338
H7	-0.561	-1.391	0.620
H8	-2.720	-0.537	-0.190
H9	-1.914	1.093	-0.608
H10	2.462	0.146	-0.140

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4749	2.4710	1.4103	1.1081	1.1095	2.1820	3.4692	2.7223	1.9552
C2	1.4749		1.3233	2.3453	2.1193	2.1128	1.0959	2.1133	2.1051	3.1841
C3	2.4710	1.3233		3.4574	2.5862	3.1192	2.1054	1.0909	1.0940	4.2829
O4	1.4103	2.3453	3.4574		2.0935	2.0769	2.6192	4.3448	3.8004	0.9703
H5	1.1081	2.1193	2.5862	2.0935		1.7872	3.0792	3.6757	2.3641	2.4231
H6	1.1095	2.1128	3.1192	2.0769	1.7872		2.5772	4.0425	3.3889	2.2640
H7	2.1820	1.0959	2.1054	2.6192	3.0792	2.5772		2.4590	3.0839	3.4749
H8	3.4692	2.1133	1.0909	4.3448	3.6757	4.0425	2.4590		1.8660	5.2267
H9	2.7223	2.1051	1.0940	3.8004	2.3641	3.3889	3.0839	1.8660		4.5018
H10	1.9552	3.1841	4.2829	0.9703	2.4231	2.2640	3.4749	5.2267	4.5018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.941	C1	C2	H7	115.362
C1	O4	H10	109.034	C2	C1	O4	108.739
C2	C1	H5	109.443	C2	C1	H6	108.858
C2	C3	H8	121.875	C2	C3	H9	120.816
C3	C2	H7	120.695	O4	C1	H5	111.901
O4	C1	H6	110.455	H5	C1	H6	107.395
H8	C3	H9	117.309

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

using model chemistry: LSDA/aug-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	-0.012
2	C	-0.046
3	C	-0.784
4	O	-0.419
5	H	0.162
6	H	0.231
7	H	0.232
8	H	0.349
9	H	0.166
10	H	0.122

	x	y	z	Total
	0.425	1.223	0.914	1.585
CHELPG
AIM
ESP

	x	y	z
x	8.983	-0.164	0.570
y	-0.164	6.409	-0.200
z	0.570	-0.200	5.789

<r²>	92.105
(<r²>)^1/2	9.597

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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