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	hartrees
Energy at 0K	-192.976638
Energy at 298.15K	-192.982737
HF Energy	-192.976638
Nuclear repulsion energy	114.478882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3430	5.53
2	A	3166	3142	28.86
3	A	3096	3072	8.57
4	A	3079	3056	15.87
5	A	2941	2919	62.32
6	A	2891	2869	66.23
7	A	1672	1659	1.14
8	A	1507	1496	1.03
9	A	1463	1452	8.34
10	A	1398	1387	8.19
11	A	1311	1301	0.03
12	A	1246	1236	25.49
13	A	1194	1185	30.60
14	A	1135	1127	9.54
15	A	1015	1007	10.68
16	A	967	960	5.77
17	A	941	934	55.05
18	A	925	918	73.95
19	A	895	889	7.23
20	A	635	630	5.31
21	A	439	436	4.26
22	A	319	316	11.56
23	A	248	246	146.75
24	A	104	104	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.577	0.489	0.273
C2	-0.676	-0.350	0.266
C3	-1.864	0.056	-0.222
O4	1.663	-0.330	-0.321
H5	0.421	1.426	-0.298
H6	0.842	0.767	1.316
H7	-0.565	-1.345	0.712
H8	-2.754	-0.577	-0.178
H9	-1.993	1.041	-0.684
H10	2.521	0.154	-0.200

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5076	2.5279	1.4845	1.1082	1.1115	2.2049	3.5261	2.7973	2.0288
C2	1.5076		1.3472	2.4120	2.1620	2.1571	1.0963	2.1371	2.1381	3.2698
C3	2.5279	1.3472		3.5499	2.6650	3.1928	2.1268	1.0931	1.0951	4.3864
O4	1.4845	2.4120	3.5499		2.1511	2.1345	2.6583	4.4265	3.9216	0.9921
H5	1.1082	2.1620	2.6650	2.1511		1.7935	3.1099	3.7556	2.4747	2.4577
H6	1.1115	2.1571	3.1928	2.1345	1.7935		2.6085	4.1194	3.4806	2.3432
H7	2.2049	1.0963	2.1268	2.6583	3.1099	2.6085		2.4844	3.1113	3.5503
H8	3.5261	2.1371	1.0931	4.4265	3.7556	4.1194	2.4844		1.8580	5.3255
H9	2.7973	2.1381	1.0951	3.9216	2.4747	3.4806	3.1113	1.8580		4.6260
H10	2.0288	3.2698	4.3864	0.9921	2.4577	2.3432	3.5503	5.3255	4.6260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.526	C1	C2	H7	114.800
C1	O4	H10	108.367	C2	C1	O4	107.432
C2	C1	H5	110.552	C2	C1	H6	109.977
C2	C3	H8	121.921	C2	C3	H9	121.852
C3	C2	H7	120.668	O4	C1	H5	111.303
O4	C1	H6	109.781	H5	C1	H6	107.803
H8	C3	H9	116.226

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

using model chemistry: BLYP/6-31G

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	-0.088
2	C	0.009
3	C	-0.260
4	O	-0.561
5	H	0.114
6	H	0.118
7	H	0.114
8	H	0.112
9	H	0.107
10	H	0.335

	x	y	z	Total
	0.280	1.591	0.957	1.877
CHELPG
AIM
ESP

	x	y	z
x	7.739	-0.030	0.849
y	-0.030	4.723	-0.524
z	0.849	-0.524	3.479

<r²>	95.576
(<r²>)^1/2	9.776

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

using model chemistry: BLYP/6-31G

States and conformations

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