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	hartrees
Energy at 0K	-268.000311
Energy at 298.15K	-268.010511
Nuclear repulsion energy	195.630420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4190	3794	56.95
2	A	4160	3767	117.87
3	A	3222	2917	57.33
4	A	3217	2913	66.58
5	A	3178	2878	79.25
6	A	3166	2866	20.55
7	A	3137	2841	65.37
8	A	3115	2821	61.49
9	A	1653	1497	2.01
10	A	1640	1485	0.38
11	A	1596	1445	11.14
12	A	1586	1436	47.55
13	A	1576	1427	51.37
14	A	1515	1372	8.30
15	A	1499	1358	0.97
16	A	1418	1284	35.81
17	A	1389	1257	8.79
18	A	1329	1203	9.37
19	A	1299	1176	94.68
20	A	1234	1117	30.43
21	A	1209	1095	90.17
22	A	1193	1080	40.98
23	A	1037	939	2.72
24	A	991	897	10.38
25	A	981	888	5.97
26	A	868	786	6.25
27	A	540	489	9.67
28	A	501	454	151.06
29	A	412	373	6.76
30	A	349	316	27.37
31	A	296	268	70.45
32	A	206	186	2.77
33	A	112	101	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.023	-0.344
C2	1.290	0.461	0.170
C3	-1.261	0.397	0.302
H4	-0.084	0.885	-1.420
H5	-0.028	2.094	-0.149
O6	1.329	-0.923	-0.079
O7	-1.518	-0.901	-0.139
H8	2.117	-1.293	0.275
H9	-0.719	-1.397	-0.086
H10	2.123	0.958	-0.324
H11	1.378	0.653	1.240
H12	-1.158	0.428	1.389
H13	-2.136	0.986	0.049

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5206	1.5280	1.0866	1.0881	2.3865	2.4436	3.2156	2.5305	2.1503	2.1483	2.1536	2.1465
C2	1.5206		2.5554	2.1438	2.1222	1.4071	3.1363	1.9420	2.7484	1.0886	1.0900	2.7347	3.4681
C3	1.5280	2.5554		2.1423	2.1461	2.9322	1.3944	3.7771	1.9135	3.4871	2.8123	1.0925	1.0848
H4	1.0866	2.1438	2.1423		1.7547	2.6578	2.6248	3.5300	2.7185	2.4651	3.0436	3.0419	2.5259
H5	1.0881	2.1222	2.1461	1.7547		3.3087	3.3454	4.0309	3.5591	2.4384	2.4454	2.5335	2.3899
O6	2.3865	1.4071	2.9322	2.6578	3.3087		2.8481	0.9395	2.1024	2.0562	2.0557	3.1887	3.9586
O7	2.4436	3.1363	1.3944	2.6248	3.3454	2.8481		3.6793	0.9418	4.0924	3.5637	2.0566	1.9949
H8	3.2156	1.9420	3.7771	3.5300	4.0309	0.9395	3.6793		2.8606	2.3292	2.2939	3.8633	4.8304
H9	2.5305	2.7484	1.9135	2.7185	3.5591	2.1024	0.9418	2.8606		3.6985	3.2179	2.3871	2.7759
H10	2.1503	1.0886	3.4871	2.4651	2.4384	2.0562	4.0924	2.3292	3.6985		1.7589	3.7390	4.2755
H11	2.1483	1.0900	2.8123	3.0436	2.4454	2.0557	3.5637	2.2939	3.2179	1.7589		2.5499	3.7248
H12	2.1536	2.7347	1.0925	3.0419	2.5335	3.1887	2.0566	3.8633	2.3871	3.7390	2.5499		1.7502
H13	2.1465	3.4681	1.0848	2.5259	2.3899	3.9586	1.9949	4.8304	2.7759	4.2755	3.7248	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	109.140	C1	C2	H10	109.888
C1	C2	H11	109.649	C1	C3	O7	113.394
C1	C3	H12	109.410	C1	C3	H13	109.303
C2	C1	C3	113.902	C2	C1	H4	109.498
C2	C1	H5	107.719	C2	O6	H8	110.099
C3	C1	H4	108.874	C3	C1	H5	109.075
C3	O7	H9	108.421	H4	C1	H5	107.587
O6	C2	H10	110.304	O6	C2	H11	110.172
O7	C3	H12	111.000	O7	C3	H13	106.490
H10	C2	H11	107.672	H12	C3	H13	107.002

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

using model chemistry: HF/6-31G(2df,p)

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	-0.274
2	C	-0.005
3	C	0.034
4	H	0.144
5	H	0.124
6	O	-0.574
7	O	-0.583
8	H	0.334
9	H	0.348
10	H	0.118
11	H	0.111
12	H	0.096
13	H	0.128

	x	y	z	Total
	2.985	1.313	1.152	3.458
CHELPG
AIM
ESP

	x	y	z
x	6.277	-0.196	0.061
y	-0.196	5.930	0.017
z	0.061	0.017	5.274

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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