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	hartrees
Energy at 0K	-344.683167
Energy at 298.15K	-344.693175
HF Energy	-344.683167
Nuclear repulsion energy	263.964046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3739	31.98
2	A	3780	3726	21.37
3	A	3694	3641	39.55
4	A	3011	2968	60.20
5	A	3007	2964	44.30
6	A	2978	2936	39.52
7	A	2952	2910	43.94
8	A	2938	2896	62.81
9	A	1490	1469	5.76
10	A	1474	1453	10.86
11	A	1424	1404	4.79
12	A	1421	1401	48.67
13	A	1393	1373	14.22
14	A	1342	1323	5.20
15	A	1304	1285	40.04
16	A	1255	1237	15.71
17	A	1227	1209	13.59
18	A	1199	1182	2.78
19	A	1177	1160	26.22
20	A	1103	1087	14.13
21	A	1065	1049	49.13
22	A	1024	1009	89.49
23	A	1020	1005	106.64
24	A	960	947	26.11
25	A	915	902	10.85
26	A	805	793	15.17
27	A	638	629	28.70
28	A	480	473	114.61
29	A	470	463	8.21
30	A	396	391	2.22
31	A	275	271	4.69
32	A	249	245	5.14
33	A	208	205	116.61
34	A	192	189	66.85
35	A	160	158	34.14
36	A	96	94	1.90

Atom	x (Å)	y (Å)	z (Å)
H1	-1.607	-0.532	1.429
H2	-0.196	-1.545	0.956
C3	-0.849	-0.715	0.652
H4	0.368	0.869	1.438
C5	-0.019	0.552	0.460
H6	1.660	1.303	-0.647
H7	0.807	-0.059	-1.439
C8	1.176	0.329	-0.475
H9	2.747	-0.831	-0.477
O10	2.063	-0.602	0.162
H11	-2.191	-1.616	-0.466
O12	-1.481	-0.983	-0.618
H13	-1.395	1.194	-0.707
O14	-0.837	1.613	-0.033

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8010	1.1008	2.4214	2.1531	4.2836	3.7784	3.4802	4.7624	3.8832	2.2603	2.1003	2.7548	2.7078
H2	1.8010		1.0995	2.5259	2.1624	3.7584	2.9915	2.7277	3.3498	2.5733	2.4512	2.1083	3.4220	3.3713
C3	1.1008	1.0995		2.1470	1.5272	3.4723	2.7469	2.5420	3.7712	2.9555	1.9650	1.4435	2.4065	2.4271
H4	2.4214	2.5259	2.1470		1.0981	2.4907	3.0542	2.1459	3.4953	2.5816	4.0433	3.3280	2.7951	2.0419
C5	2.1531	2.1624	1.5272	1.0981		2.1466	2.1589	1.5338	3.2313	2.3988	3.2055	2.3784	1.9152	1.4279
H6	4.2836	3.7584	3.4723	2.4907	2.1466		1.7912	1.1015	2.4013	2.1084	4.8353	3.8847	3.0568	2.5898
H7	3.7784	2.9915	2.7469	3.0542	2.1589	1.7912		1.1020	2.2991	2.1059	3.5153	2.6003	2.6368	2.7337
C8	3.4802	2.7277	2.5420	2.1459	1.5338	1.1015	1.1020		1.9528	1.4348	3.8879	2.9663	2.7222	2.4285
H9	4.7624	3.3498	3.7712	3.4953	3.2313	2.4013	2.2991	1.9528		0.9637	4.9998	4.2328	4.6162	4.3609
O10	3.8832	2.5733	2.9555	2.5816	2.3988	2.1084	2.1059	1.4348	0.9637		4.4179	3.6486	3.9920	3.6543
H11	2.2603	2.4512	1.9650	4.0433	3.2055	4.8353	3.5153	3.8879	4.9998	4.4179		0.9631	2.9309	3.5279
O12	2.1003	2.1083	1.4435	3.3280	2.3784	3.8847	2.6003	2.9663	4.2328	3.6486	0.9631		2.1813	2.7381
H13	2.7548	3.4220	2.4065	2.7951	1.9152	3.0568	2.6368	2.7222	4.6162	3.9920	2.9309	2.1813		0.9696
O14	2.7078	3.3713	2.4271	2.0419	1.4279	2.5898	2.7337	2.4285	4.3609	3.6543	3.5279	2.7381	0.9696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.573	H1	C3	C5	108.830
H1	C3	O12	110.282	H2	C3	C5	109.926
H2	C3	O12	111.295	C3	C5	H4	108.474
C3	C5	C8	112.738	C3	C5	O14	110.599
C3	O12	H11	108.226	H4	C5	C8	107.915
H4	C5	O14	106.712	C5	C3	O12	106.873
C5	C8	H6	108.017	C5	C8	H7	108.838
C5	C8	O10	108.297	C5	O14	H13	104.382
H6	C8	H7	108.468	H6	C8	O10	111.476
H7	C8	O10	111.648	C8	C5	O14	110.169
C8	O10	H9	107.756

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

using model chemistry: B97D3/6-311G**

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	0.104
2	H	0.117
3	C	-0.034
4	H	0.118
5	C	-0.007
6	H	0.104
7	H	0.097
8	C	-0.010
9	H	0.242
10	O	-0.403
11	H	0.251
12	O	-0.419
13	H	0.234
14	O	-0.392

	x	y	z	Total
	-0.394	-2.001	-0.663	2.145
CHELPG
AIM
ESP

	x	y	z
x	7.666	0.147	-0.123
y	0.147	6.887	-0.208
z	-0.123	-0.208	6.663

<r²>	175.669
(<r²>)^1/2	13.254

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

using model chemistry: B97D3/6-311G**

States and conformations

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