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	hartrees
Energy at 0K	-344.609923
Energy at 298.15K	-344.619837
HF Energy	-344.609923
Nuclear repulsion energy	263.139600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3720	36.27
2	A	3774	3709	24.58
3	A	3696	3632	39.64
4	A	3029	2977	49.60
5	A	3028	2976	37.84
6	A	3006	2954	26.25
7	A	2969	2918	39.79
8	A	2961	2910	62.17
9	A	1490	1464	7.14
10	A	1477	1451	10.81
11	A	1415	1391	0.81
12	A	1406	1382	22.54
13	A	1382	1359	24.87
14	A	1338	1315	9.40
15	A	1285	1262	38.70
16	A	1253	1232	13.20
17	A	1216	1195	11.33
18	A	1190	1170	0.50
19	A	1163	1143	26.85
20	A	1103	1084	16.82
21	A	1063	1045	64.44
22	A	1020	1003	121.37
23	A	1017	999	83.91
24	A	957	941	28.83
25	A	916	901	11.67
26	A	800	786	16.09
27	A	634	623	29.95
28	A	470	462	7.84
29	A	439	432	123.19
30	A	397	390	1.82
31	A	267	262	6.20
32	A	245	240	5.77
33	A	216	212	134.01
34	A	194	190	81.27
35	A	152	150	34.06
36	A	91	89	3.27

Atom	x (Å)	y (Å)	z (Å)
H1	-1.631	-0.513	1.421
H2	-0.217	-1.538	0.976
C3	-0.863	-0.707	0.655
H4	0.357	0.871	1.443
C5	-0.021	0.554	0.460
H6	1.684	1.300	-0.619
H7	0.825	-0.040	-1.447
C8	1.180	0.331	-0.471
H9	2.787	-0.811	-0.444
O10	2.054	-0.623	0.159
H11	-2.152	-1.680	-0.491
O12	-1.483	-0.993	-0.618
H13	-1.392	1.239	-0.726
O14	-0.825	1.629	-0.038

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8028	1.1020	2.4221	2.1572	4.2929	3.8054	3.4919	4.8041	3.8959	2.3000	2.1001	2.7817	2.7140
H2	1.8028		1.1006	2.5207	2.1643	3.7693	3.0334	2.7456	3.4007	2.5805	2.4325	2.1073	3.4632	3.3811
C3	1.1020	1.1006		2.1447	1.5290	3.4832	2.7772	2.5533	3.8126	2.9594	1.9805	1.4448	2.4446	2.4372
H4	2.4221	2.5207	2.1447		1.0996	2.4884	3.0659	2.1525	3.5059	2.5995	4.0675	3.3333	2.8105	2.0409
C5	2.1572	2.1643	1.5290	1.0996		2.1504	2.1692	1.5363	3.2500	2.4042	3.2310	2.3867	1.9380	1.4318
H6	4.2929	3.7693	3.4832	2.4884	2.1504		1.7938	1.1020	2.3878	2.1069	4.8591	3.9101	3.0779	2.5960
H7	3.8054	3.0334	2.7772	3.0659	2.1692	1.7938		1.1025	2.3342	2.1050	3.5315	2.6318	2.6590	2.7374
C8	3.4919	2.7456	2.5533	2.1525	1.5363	1.1020	1.1025		1.9706	1.4386	3.8924	2.9783	2.7400	2.4282
H9	4.8041	3.4007	3.8126	3.5059	3.2500	2.3878	2.3342	1.9706		0.9678	5.0152	4.2774	4.6628	4.3775
O10	3.8959	2.5805	2.9594	2.5995	2.4042	2.1069	2.1050	1.4386	0.9678		4.3854	3.6404	4.0156	3.6605
H11	2.3000	2.4325	1.9805	4.0675	3.2310	4.8591	3.5315	3.8924	5.0152	4.3854		0.9671	3.0261	3.5941
O12	2.1001	2.1073	1.4448	3.3333	2.3867	3.9101	2.6318	2.9783	4.2774	3.6404	0.9671		2.2373	2.7655
H13	2.7817	3.4632	2.4446	2.8105	1.9380	3.0779	2.6590	2.7400	4.6628	4.0156	3.0261	2.2373		0.9730
O14	2.7140	3.3811	2.4372	2.0409	1.4318	2.5960	2.7374	2.4282	4.3775	3.6605	3.5941	2.7655	0.9730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.461	H1	C3	C5	109.024
H1	C3	O12	110.045	H2	C3	C5	109.971
H2	C3	O12	110.838	C3	C5	H4	108.146
C3	C5	C8	113.074	C3	C5	O14	110.938
C3	O12	H11	109.335	H4	C5	C8	107.998
H4	C5	O14	106.421	C5	C3	O12	107.464
C5	C8	H6	108.136	C5	C8	H7	109.451
C5	C8	O10	108.493	C5	O14	H13	105.995
H6	C8	H7	108.427	H6	C8	O10	111.019
H7	C8	O10	111.254	C8	C5	O14	109.983
C8	O10	H9	108.897

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)

using model chemistry: B97D3/6-31+G**

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	H	0.143
2	H	0.164
3	C	-0.135
4	H	0.157
5	C	0.060
6	H	0.149
7	H	0.151
8	C	-0.180
9	H	0.350
10	O	-0.520
11	H	0.359
12	O	-0.576
13	H	0.356
14	O	-0.477

	x	y	z	Total
	-0.231	-1.999	-0.601	2.100
CHELPG
AIM
ESP

	x	y	z
x	8.280	0.010	-0.049
y	0.010	7.640	-0.204
z	-0.049	-0.204	7.294

<r²>	177.295
(<r²>)^1/2	13.315

All results from a given calculation for C3H8O3 (1,2,3-Propanetriol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)