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	hartrees
Energy at 0K	-342.724293
Energy at 298.15K	-342.734794
Nuclear repulsion energy	266.602803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3425	7.33
2	A	3550	3397	0.87
3	A	3414	3266	46.81
4	A	3142	3006	39.55
5	A	3142	3006	17.87
6	A	3098	2964	29.98
7	A	3063	2930	31.87
8	A	3047	2915	38.06
9	A	1572	1503	12.39
10	A	1548	1481	17.05
11	A	1480	1416	59.54
12	A	1446	1384	33.86
13	A	1417	1356	8.24
14	A	1391	1331	16.34
15	A	1343	1285	24.26
16	A	1294	1238	20.20
17	A	1241	1188	10.96
18	A	1222	1169	3.18
19	A	1183	1131	29.39
20	A	1134	1085	6.45
21	A	1078	1032	32.29
22	A	1044	999	154.76
23	A	1036	991	15.82
24	A	988	945	13.87
25	A	950	909	21.34
26	A	848	811	14.45
27	A	657	628	60.48
28	A	632	604	107.89
29	A	484	463	13.33
30	A	392	375	12.40
31	A	329	315	3.03
32	A	270	258	125.48
33	A	253	242	30.09
34	A	246	235	124.19
35	A	195	187	13.43
36	A	122	117	0.92

Atom	x (Å)	y (Å)	z (Å)
H1	-1.413	-0.773	1.500
H2	0.082	-1.544	0.841
C3	-0.694	-0.794	0.674
H4	0.344	0.941	1.452
C5	-0.037	0.570	0.500
H6	1.539	1.416	-0.690
H7	0.678	0.022	-1.418
C8	1.107	0.429	-0.494
H9	2.747	-0.716	-0.526
O10	2.046	-0.491	0.133
H11	-1.929	-1.782	-0.590
O12	-1.372	-0.967	-0.617
H13	-1.557	0.906	-0.620
O14	-1.016	1.496	-0.020

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8070	1.0954	2.4553	2.1672	4.2783	3.6770	3.4310	4.6281	3.7296	2.3778	2.1261	2.7081	2.7597
H2	1.8070		1.0922	2.5729	2.1448	3.6377	2.8130	2.5935	3.1082	2.3382	2.4799	2.1381	3.2902	3.3455
C3	1.0954	1.0922		2.1668	1.5241	3.4256	2.6317	2.4707	3.6458	2.8091	2.0246	1.4680	2.3044	2.4148
H4	2.4553	2.5729	2.1668		1.0906	2.4978	3.0314	2.1518	3.5259	2.5850	4.0930	3.2963	2.8121	2.0796
C5	2.1672	2.1448	1.5241	1.0906		2.1485	2.1185	1.5219	3.2339	2.3655	3.2092	2.3219	1.9178	1.4448
H6	4.2783	3.6377	3.4256	2.4978	2.1485		1.7930	1.0957	2.4560	2.1378	4.7191	3.7633	3.1390	2.6432
H7	3.6770	2.8130	2.6317	3.0314	2.1185	1.7930		1.0965	2.3714	2.1308	3.2771	2.4133	2.5325	2.6451
C8	3.4310	2.5935	2.4707	2.1518	1.5219	1.0957	1.0965		2.0005	1.4560	3.7570	2.8476	2.7095	2.4234
H9	4.6281	3.1082	3.6458	3.5259	3.2339	2.4560	2.3714	2.0005		0.9891	4.7974	4.1282	4.6010	4.3949
O10	3.7296	2.3382	2.8091	2.5850	2.3655	2.1378	2.1308	1.4560	0.9891		4.2416	3.5312	3.9368	3.6532
H11	2.3778	2.4799	2.0246	4.0930	3.2092	4.7191	3.2771	3.7570	4.7974	4.2416		0.9873	2.7136	3.4502
O12	2.1261	2.1381	1.4680	3.2963	2.3219	3.7633	2.4133	2.8476	4.1282	3.5312	0.9873		1.8826	2.5596
H13	2.7081	3.2902	2.3044	2.8121	1.9178	3.1390	2.5325	2.7095	4.6010	3.9368	2.7136	1.8826		1.0004
O14	2.7597	3.3455	2.4148	2.0796	1.4448	2.6432	2.6451	2.4234	4.3949	3.6532	3.4502	2.5596	1.0004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	111.383	H1	C3	C5	110.590
H1	C3	O12	111.245	H2	C3	C5	109.011
H2	C3	O12	112.424	C3	C5	H4	110.842
C3	C5	C8	108.411	C3	C5	O14	108.825
C3	O12	H11	109.532	H4	C5	C8	109.803
H4	C5	O14	109.421	C5	C3	O12	101.778
C5	C8	H6	109.246	C5	C8	H7	106.884
C5	C8	O10	105.164	C5	O14	H13	101.769
H6	C8	H7	109.746	H6	C8	O10	113.057
H7	C8	O10	112.424	C8	C5	O14	109.513
C8	O10	H9	108.290

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

using model chemistry: B1B95/3-21G

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	0.230
3	C	-0.211
4	H	0.235
5	C	-0.039
6	H	0.206
7	H	0.203
8	C	-0.181
9	H	0.352
10	O	-0.572
11	H	0.367
12	O	-0.576
13	H	0.358
14	O	-0.579

	x	y	z	Total
	-0.011	-2.930	-0.863	3.054
CHELPG
AIM
ESP

	x	y	z
x	6.374	0.150	0.089
y	0.150	5.794	-0.080
z	0.089	-0.080	5.382

<r²>	168.849
(<r²>)^1/2	12.994

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

using model chemistry: B1B95/3-21G

States and conformations

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