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	hartrees
Energy at 0K	-191.014432
Energy at 298.15K	-191.020622
HF Energy	-191.014432
Nuclear repulsion energy	116.073554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3355	1.03
2	A	3172	3120	7.75
3	A	3103	3052	2.12
4	A	3079	3029	3.94
5	A	2893	2845	58.00
6	A	2856	2809	53.42
7	A	1705	1677	2.20
8	A	1505	1481	5.49
9	A	1451	1427	10.91
10	A	1407	1384	1.72
11	A	1288	1267	0.78
12	A	1250	1229	37.02
13	A	1202	1183	22.55
14	A	1134	1115	7.72
15	A	1039	1022	78.08
16	A	1006	989	22.43
17	A	968	952	19.85
18	A	927	912	63.08
19	A	912	897	3.88
20	A	627	617	5.93
21	A	460	452	6.12
22	A	305	300	83.72
23	A	290	285	80.07
24	A	109	108	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.569	0.492	0.218
C2	-0.650	-0.364	0.204
C3	-1.853	0.052	-0.173
O4	1.652	-0.327	-0.261
H5	0.378	1.403	-0.397
H6	0.734	0.842	1.266
H7	-0.479	-1.385	0.569
H8	-2.733	-0.598	-0.128
H9	-2.011	1.069	-0.553
H10	2.498	0.202	-0.157

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4886	2.4926	1.4398	1.1152	1.1177	2.1774	3.4937	2.7535	1.9866
C2	1.4886		1.3284	2.3486	2.1303	2.1202	1.0977	2.1225	2.1165	3.2182
C3	2.4926	1.3284		3.5272	2.6185	3.0645	2.1225	1.0941	1.0972	4.3541
O4	1.4398	2.3486	3.5272		2.1523	2.1308	2.5197	4.3955	3.9311	1.0026
H5	1.1152	2.1303	2.6185	2.1523		1.7908	3.0721	3.7087	2.4177	2.4480
H6	1.1177	2.1202	3.0645	2.1308	1.7908		2.6292	4.0041	3.3008	2.3551
H7	2.1774	1.0977	2.1225	2.5197	3.0721	2.6292		2.4872	3.1029	3.4502
H8	3.4937	2.1225	1.0941	4.3955	3.7087	4.0041	2.4872		1.8654	5.2916
H9	2.7535	2.1165	1.0972	3.9311	2.4177	3.3008	3.1029	1.8654		4.6087
H10	1.9866	3.2182	4.3541	1.0026	2.4480	2.3551	3.4502	5.2916	4.6087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.373	C1	C2	H7	113.832
C1	O4	H10	107.503	C2	C1	O4	106.629
C2	C1	H5	108.957	C2	C1	H6	108.029
C2	C3	H8	122.068	C2	C3	H9	121.224
C3	C2	H7	121.770	O4	C1	H5	114.186
O4	C1	H6	112.233	H5	C1	H6	106.640
H8	C3	H9	116.707

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

using model chemistry: LSDA/3-21G

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	-0.269
2	C	-0.162
3	C	-0.420
4	O	-0.523
5	H	0.194
6	H	0.205
7	H	0.222
8	H	0.208
9	H	0.197
10	H	0.347

	x	y	z	Total
	0.596	1.497	0.733	1.770
CHELPG
AIM
ESP

	x	y	z
x	7.208	-0.040	0.708
y	-0.040	4.582	-0.454
z	0.708	-0.454	3.017

<r²>	93.246
(<r²>)^1/2	9.656

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

using model chemistry: LSDA/3-21G

States and conformations

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