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	hartrees
Energy at 0K	-269.578570
Energy at 298.15K	-269.588627
Nuclear repulsion energy	194.562510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3676	29.42
2	A	3691	3581	155.77
3	A	3077	2984	37.12
4	A	3057	2966	59.98
5	A	3030	2939	38.37
6	A	3008	2918	44.93
7	A	2972	2883	63.27
8	A	2921	2833	86.75
9	A	1498	1453	3.61
10	A	1486	1441	10.73
11	A	1471	1427	83.08
12	A	1445	1402	6.83
13	A	1431	1388	2.67
14	A	1388	1346	2.33
15	A	1367	1326	0.23
16	A	1299	1260	29.75
17	A	1275	1236	1.70
18	A	1220	1183	14.18
19	A	1195	1159	49.12
20	A	1129	1095	26.98
21	A	1104	1071	57.55
22	A	1085	1053	68.30
23	A	964	935	1.16
24	A	912	885	6.53
25	A	908	881	11.99
26	A	825	800	8.22
27	A	573	556	126.24
28	A	508	493	2.02
29	A	387	375	4.09
30	A	338	328	12.58
31	A	284	275	72.46
32	A	219	213	3.78
33	A	113	110	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	1.046	-0.343
C2	1.276	0.478	0.184
C3	-1.273	0.397	0.287
H4	-0.080	0.908	-1.438
H5	-0.042	2.133	-0.145
O6	1.306	-0.928	-0.101
O7	-1.466	-0.943	-0.125
H8	2.081	-1.313	0.331
H9	-0.588	-1.360	-0.073
H10	2.136	0.987	-0.294
H11	1.347	0.653	1.277
H12	-1.200	0.480	1.395
H13	-2.178	0.954	-0.012

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5240	1.5327	1.1039	1.1047	2.3992	2.4589	3.2410	2.4834	2.1735	2.1654	2.1673	2.1691
C2	1.5240		2.5532	2.1572	2.1410	1.4350	3.1037	1.9697	2.6311	1.1073	1.1090	2.7570	3.4922
C3	1.5327	2.5532		2.1585	2.1714	2.9255	1.4148	3.7660	1.9203	3.5086	2.8124	1.1141	1.1030
H4	1.1039	2.1572	2.1585		1.7807	2.6609	2.6587	3.5686	2.6955	2.4951	3.0768	3.0762	2.5367
H5	1.1047	2.1410	2.1714	1.7807		3.3447	3.3889	4.0757	3.5361	2.4657	2.4774	2.5385	2.4430
O6	2.3992	1.4350	2.9255	2.6609	3.3447		2.7716	0.9675	1.9429	2.0962	2.0974	3.2406	3.9603
O7	2.4589	3.1037	1.4148	2.6587	3.3889	2.7716		3.5953	0.9732	4.0896	3.5243	2.0994	2.0289
H8	3.2410	1.9697	3.7660	3.5686	4.0757	0.9675	3.5953		2.7003	2.3844	2.3028	3.8884	4.8370
H9	2.4834	2.6311	1.9203	2.6955	3.5361	1.9429	0.9732	2.7003		3.6028	3.1016	2.4330	2.8080
H10	2.1735	1.1073	3.5086	2.4951	2.4657	2.0962	4.0896	2.3844	3.6028		1.7892	3.7737	4.3231
H11	2.1654	1.1090	2.8124	3.0768	2.4774	2.0974	3.5243	2.3028	3.1016	1.7892		2.5553	3.7643
H12	2.1673	2.7570	1.1141	3.0762	2.5385	3.2406	2.0994	3.8884	2.4330	3.7737	2.5553		1.7776
H13	2.1691	3.4922	1.1030	2.5367	2.4430	3.9603	2.0289	4.8370	2.8080	4.3231	3.7643	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.313	C1	C2	H10	110.381
C1	C2	H11	109.654	C1	C3	O7	113.011
C1	C3	H12	108.918	C1	C3	H13	109.690
C2	C1	C3	113.295	C2	C1	H4	109.311
C2	C1	H5	108.014	C2	O6	H8	108.571
C3	C1	H4	108.818	C3	C1	H5	109.772
C3	O7	H9	105.566	H4	C1	H5	107.470
O6	C2	H10	110.418	O6	C2	H11	110.415
O7	C3	H12	111.680	O7	C3	H13	106.720
H10	C2	H11	107.663	H12	C3	H13	106.596

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.048
2	C	0.130
3	C	0.165
4	H	0.021
5	H	0.003
6	O	-0.275
7	O	-0.283
8	H	0.148
9	H	0.132
10	H	0.009
11	H	0.007
12	H	-0.015
13	H	0.008

	x	y	z	Total
	2.942	1.179	1.125	3.363
CHELPG
AIM
ESP

	x	y	z
x	6.841	-0.186	0.113
y	-0.186	6.378	0.013
z	0.113	0.013	5.577

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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