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	hartrees
Energy at 0K	-53.642017
Energy at 298.15K	-53.652008
Nuclear repulsion energy	111.967485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3592	6.54
2	A	3563	3472	91.12
3	A	3073	2995	65.66
4	A	3062	2984	62.87
5	A	3028	2951	63.95
6	A	2995	2919	34.46
7	A	2967	2891	61.92
8	A	2944	2869	83.54
9	A	1532	1493	2.55
10	A	1521	1483	1.91
11	A	1485	1447	10.78
12	A	1446	1409	79.57
13	A	1430	1393	4.88
14	A	1391	1355	0.40
15	A	1377	1342	7.54
16	A	1291	1258	18.24
17	A	1256	1224	1.46
18	A	1203	1172	5.67
19	A	1175	1145	72.05
20	A	1129	1100	12.91
21	A	1073	1046	13.42
22	A	1045	1019	119.56
23	A	928	904	3.45
24	A	908	885	5.02
25	A	888	866	27.17
26	A	810	789	13.76
27	A	597	581	184.03
28	A	497	484	3.79
29	A	375	365	6.31
30	A	323	314	29.57
31	A	275	268	125.93
32	A	205	200	8.25
33	A	112	109	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.073	-0.349
C2	1.306	0.497	0.164
C3	-1.266	0.426	0.318
H4	-0.094	0.930	-1.436
H5	-0.023	2.158	-0.156
O6	1.271	-0.970	-0.057
O7	-1.485	-0.945	-0.146
H8	2.099	-1.400	0.238
H9	-0.610	-1.400	-0.144
H10	2.156	0.934	-0.382
H11	1.428	0.700	1.240
H12	-1.156	0.449	1.417
H13	-2.174	0.979	0.055

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5397	1.5489	1.0983	1.1016	2.4378	2.4982	3.3129	2.5493	2.1874	2.1863	2.1876	2.1876
C2	1.5397		2.5776	2.1695	2.1507	1.4840	3.1568	2.0570	2.7141	1.1006	1.1025	2.7634	3.5154
C3	1.5489	2.5776		2.1683	2.1835	2.9196	1.4640	3.8287	1.9941	3.5296	2.8606	1.1056	1.0956
H4	1.0983	2.1695	2.1683		1.7752	2.7157	2.6670	3.6106	2.7137	2.4849	3.0872	3.0822	2.5599
H5	1.1016	2.1507	2.1835	1.7752		3.3861	3.4300	4.1605	3.6058	2.5094	2.4852	2.5841	2.4621
O6	2.4378	1.4840	2.9196	2.7157	3.3861		2.7571	0.9780	1.9318	2.1247	2.1208	3.1744	3.9601
O7	2.4982	3.1568	1.4640	2.6670	3.4300	2.7571		3.6323	0.9854	4.1040	3.6213	2.1208	2.0545
H8	3.3129	2.0570	3.8287	3.6106	4.1605	0.9780	3.6323		2.7357	2.4153	2.4221	3.9245	4.8940
H9	2.5493	2.7141	1.9941	2.7137	3.6058	1.9318	0.9854	2.7357		3.6274	3.2377	2.4808	2.8543
H10	2.1874	1.1006	3.5296	2.4849	2.5094	2.1247	4.1040	2.4153	3.6274		1.7937	3.8005	4.3528
H11	2.1863	1.1025	2.8606	3.0872	2.4852	2.1208	3.6213	2.4221	3.2377	1.7937		2.6020	3.8023
H12	2.1876	2.7634	1.1056	3.0822	2.5841	3.1744	2.1208	3.9245	2.4808	3.8005	2.6020		1.7814
H13	2.1876	3.5154	1.0956	2.5599	2.4621	3.9601	2.0545	4.8940	2.8543	4.3528	3.8023	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.445	C1	C2	H10	110.787
C1	C2	H11	110.588	C1	C3	O7	111.996
C1	C3	H12	109.865	C1	C3	H13	110.451
C2	C1	C3	113.136	C2	C1	H4	109.516
C2	C1	H5	107.874	C2	O6	H8	111.689
C3	C1	H4	108.792	C3	C1	H5	109.782
C3	O7	H9	107.384	H4	C1	H5	107.594
O6	C2	H10	109.699	O6	C2	H11	109.280
O7	C3	H12	110.473	O7	C3	H13	105.868
H10	C2	H11	109.017	H12	C3	H13	108.052

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

using model chemistry: B3LYP/CEP-121G

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	-0.272
2	C	-0.129
3	C	-0.120
4	H	0.159
5	H	0.129
6	O	-0.531
7	O	-0.468
8	H	0.354
9	H	0.352
10	H	0.141
11	H	0.135
12	H	0.105
13	H	0.146

	x	y	z	Total
	3.884	1.964	1.226	4.522
CHELPG
AIM
ESP

	x	y	z
x	6.991	-0.204	0.109
y	-0.204	6.811	0.103
z	0.109	0.103	5.702

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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