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	hartrees
Energy at 0K	-269.556690
Energy at 298.15K	-269.566710
Nuclear repulsion energy	194.449049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3612	17.77
2	A	3683	3536	119.40
3	A	3095	2972	38.66
4	A	3083	2961	57.69
5	A	3048	2927	41.30
6	A	3031	2911	45.78
7	A	2997	2878	61.81
8	A	2951	2833	80.30
9	A	1553	1491	2.46
10	A	1540	1479	0.47
11	A	1497	1437	36.75
12	A	1485	1426	74.72
13	A	1469	1411	6.34
14	A	1414	1358	1.73
15	A	1396	1341	0.16
16	A	1321	1269	31.24
17	A	1293	1242	2.54
18	A	1238	1188	15.99
19	A	1212	1164	52.52
20	A	1145	1100	25.73
21	A	1107	1063	88.67
22	A	1088	1045	45.90
23	A	969	930	1.48
24	A	922	885	1.25
25	A	916	879	17.52
26	A	824	792	7.35
27	A	563	541	162.91
28	A	510	489	2.76
29	A	389	374	4.33
30	A	337	324	18.83
31	A	285	273	70.84
32	A	213	205	2.45
33	A	112	108	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.033	1.045	-0.344
C2	1.280	0.477	0.184
C3	-1.272	0.400	0.290
H4	-0.078	0.909	-1.432
H5	-0.037	2.126	-0.147
O6	1.313	-0.929	-0.103
O7	-1.478	-0.937	-0.128
H8	2.083	-1.317	0.339
H9	-0.610	-1.373	-0.062
H10	2.135	0.982	-0.289
H11	1.347	0.647	1.270
H12	-1.193	0.472	1.391
H13	-2.170	0.957	-0.002

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5247	1.5344	1.0970	1.0988	2.4018	2.4630	3.2439	2.5022	2.1696	2.1607	2.1648	2.1657
C2	1.5247		2.5552	2.1543	2.1359	1.4354	3.1147	1.9712	2.6555	1.1005	1.1018	2.7520	3.4875
C3	1.5344	2.5552		2.1561	2.1673	2.9329	1.4160	3.7690	1.9251	3.5048	2.8071	1.1064	1.0960
H4	1.0970	2.1543	2.1561		1.7705	2.6613	2.6588	3.5725	2.7143	2.4921	3.0661	3.0664	2.5337
H5	1.0988	2.1359	2.1673	1.7705		3.3405	3.3858	4.0719	3.5469	2.4585	2.4716	2.5372	2.4367
O6	2.4018	1.4354	2.9329	2.6613	3.3405		2.7908	0.9688	1.9732	2.0896	2.0905	3.2367	3.9617
O7	2.4630	3.1147	1.4160	2.6588	3.3858	2.7908		3.6115	0.9738	4.0947	3.5274	2.0918	2.0208
H8	3.2439	1.9712	3.7690	3.5725	4.0719	0.9688	3.6115		2.7229	2.3839	2.2942	3.8783	4.8343
H9	2.5022	2.6555	1.9251	2.7143	3.5469	1.9732	0.9738	2.7229		3.6240	3.1115	2.4204	2.8049
H10	2.1696	1.1005	3.5048	2.4921	2.4585	2.0896	4.0947	2.3839	3.6240		1.7793	3.7632	4.3143
H11	2.1607	1.1018	2.8071	3.0661	2.4716	2.0905	3.5274	2.2942	3.1115	1.7793		2.5488	3.7522
H12	2.1648	2.7520	1.1064	3.0664	2.5372	3.2367	2.0918	3.8783	2.4204	3.7632	2.5488		1.7688
H13	2.1657	3.4875	1.0960	2.5337	2.4367	3.9617	2.0208	4.8343	2.8049	4.3143	3.7522	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.423	C1	C2	H10	110.428
C1	C2	H11	109.645	C1	C3	O7	113.129
C1	C3	H12	109.039	C1	C3	H13	109.716
C2	C1	C3	113.285	C2	C1	H4	109.431
C2	C1	H5	107.902	C2	O6	H8	108.586
C3	C1	H4	108.907	C3	C1	H5	109.682
C3	O7	H9	105.839	H4	C1	H5	107.472
O6	C2	H10	110.283	O6	C2	H11	110.273
O7	C3	H12	111.461	O7	C3	H13	106.417
H10	C2	H11	107.789	H12	C3	H13	106.858

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.297
2	C	-0.038
3	C	-0.012
4	H	0.160
5	H	0.134
6	O	-0.626
7	O	-0.639
8	H	0.402
9	H	0.414
10	H	0.132
11	H	0.127
12	H	0.105
13	H	0.138

	x	y	z	Total
	3.090	1.297	1.257	3.579
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)