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	hartrees
Energy at 0K	-342.771163
Energy at 298.15K	-342.781701
HF Energy	-342.771163
Nuclear repulsion energy	265.635008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3473	12.24
2	A	3637	3447	3.48
3	A	3517	3334	44.16
4	A	3155	2990	38.33
5	A	3153	2988	18.41
6	A	3108	2946	33.46
7	A	3080	2919	31.72
8	A	3059	2900	36.00
9	A	1588	1505	13.43
10	A	1570	1488	17.63
11	A	1511	1432	76.41
12	A	1474	1397	27.19
13	A	1448	1373	6.91
14	A	1414	1340	12.88
15	A	1365	1294	22.78
16	A	1315	1247	22.99
17	A	1267	1201	12.69
18	A	1249	1183	2.66
19	A	1210	1147	34.31
20	A	1152	1092	4.81
21	A	1094	1037	34.53
22	A	1061	1006	116.61
23	A	1051	996	56.36
24	A	999	947	15.81
25	A	967	917	17.13
26	A	847	803	14.88
27	A	667	632	50.97
28	A	640	606	129.34
29	A	493	467	11.89
30	A	405	384	10.77
31	A	338	321	2.68
32	A	272	258	137.84
33	A	263	249	29.45
34	A	235	223	133.13
35	A	188	179	15.41
36	A	119	113	1.08

Atom	x (Å)	y (Å)	z (Å)
H1	-1.454	-0.696	1.485
H2	0.029	-1.534	0.912
C3	-0.723	-0.777	0.669
H4	0.347	0.920	1.448
C5	-0.040	0.566	0.490
H6	1.550	1.415	-0.655
H7	0.709	0.042	-1.430
C8	1.121	0.418	-0.483
H9	2.779	-0.714	-0.491
O10	2.046	-0.513	0.131
H11	-1.980	-1.764	-0.571
O12	-1.376	-0.993	-0.617
H13	-1.535	0.999	-0.673
O14	-0.995	1.516	-0.024

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7975	1.0985	2.4203	2.1411	4.2495	3.7042	3.4278	4.6717	3.7577	2.3757	2.1246	2.7453	2.7168
H2	1.7975		1.0945	2.5316	2.1429	3.6686	2.9031	2.6360	3.1937	2.3916	2.5078	2.1458	3.3720	3.3501
C3	1.0985	1.0945		2.1521	1.5174	3.4238	2.6698	2.4817	3.6898	2.8336	2.0230	1.4585	2.3690	2.4104
H4	2.4203	2.5316	2.1521		1.0924	2.4725	3.0304	2.1407	3.5135	2.5834	4.0863	3.3003	2.8369	2.0796
C5	2.1411	2.1429	1.5174	1.0924		2.1347	2.1260	1.5223	3.2475	2.3759	3.2125	2.3323	1.9427	1.4416
H6	4.2495	3.6686	3.4238	2.4725	2.1347		1.7864	1.0983	2.4635	2.1400	4.7512	3.7889	3.1125	2.6236
H7	3.7042	2.9031	2.6698	3.0304	2.1260	1.7864		1.0983	2.3949	2.1291	3.3517	2.4652	2.5537	2.6551
C8	3.4278	2.6360	2.4817	2.1407	1.5223	1.0983	1.0983		2.0074	1.4494	3.7933	2.8710	2.7251	2.4276
H9	4.6717	3.1937	3.6898	3.5135	3.2475	2.4635	2.3949	2.0074		0.9822	4.8741	4.1656	4.6445	4.4080
O10	3.7577	2.3916	2.8336	2.5834	2.3759	2.1400	2.1291	1.4494	0.9822		4.2746	3.5356	3.9692	3.6590
H11	2.3757	2.5078	2.0230	4.0863	3.2125	4.7512	3.3517	3.7933	4.8741	4.2746		0.9813	2.8003	3.4679
O12	2.1246	2.1458	1.4585	3.3003	2.3323	3.7889	2.4652	2.8710	4.1656	3.5356	0.9813		1.9984	2.6054
H13	2.7453	3.3720	2.3690	2.8369	1.9427	3.1125	2.5537	2.7251	4.6445	3.9692	2.8003	1.9984		0.9898
O14	2.7168	3.3501	2.4104	2.0796	1.4416	2.6236	2.6551	2.4276	4.4080	3.6590	3.4679	2.6054	0.9898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.103	H1	C3	C5	108.813
H1	C3	O12	111.615	H2	C3	C5	109.180
H2	C3	O12	113.619	C3	C5	H4	110.029
C3	C5	C8	109.453	C3	C5	O14	109.068
C3	O12	H11	110.498	H4	C5	C8	108.797
H4	C5	O14	109.531	C5	C3	O12	103.192
C5	C8	H6	108.002	C5	C8	H7	107.333
C5	C8	O10	106.139	C5	O14	H13	104.537
H6	C8	H7	108.834	H6	C8	O10	113.568
H7	C8	O10	112.652	C8	C5	O14	109.953
C8	O10	H9	109.791

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

using model chemistry: wB97X-D/3-21G*

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	0.207
2	H	0.232
3	C	-0.206
4	H	0.236
5	C	-0.018
6	H	0.208
7	H	0.204
8	C	-0.178
9	H	0.360
10	O	-0.590
11	H	0.372
12	O	-0.595
13	H	0.364
14	O	-0.596

	x	y	z	Total
	-0.041	-2.877	-0.855	3.002
CHELPG
AIM
ESP

	x	y	z
x	6.212	0.135	0.110
y	0.135	5.631	-0.074
z	0.110	-0.074	5.304

<r²>	170.736
(<r²>)^1/2	13.067

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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