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	hartrees
Energy at 0K	-344.813262
Energy at 298.15K	-344.823444
HF Energy	-344.813262
Nuclear repulsion energy	266.149030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3765	48.37
2	A	3927	3754	39.52
3	A	3850	3680	48.22
4	A	3093	2957	44.56
5	A	3092	2956	31.35
6	A	3067	2932	28.31
7	A	3036	2903	35.03
8	A	3024	2891	48.48
9	A	1533	1466	8.81
10	A	1524	1457	8.66
11	A	1471	1406	2.65
12	A	1453	1389	13.21
13	A	1422	1360	41.00
14	A	1381	1320	6.90
15	A	1328	1270	45.56
16	A	1299	1242	16.24
17	A	1270	1214	13.23
18	A	1232	1178	2.69
19	A	1205	1152	31.76
20	A	1158	1107	36.08
21	A	1121	1071	83.67
22	A	1099	1051	95.83
23	A	1074	1027	79.42
24	A	1011	967	18.07
25	A	954	912	7.11
26	A	834	797	13.90
27	A	655	626	26.72
28	A	486	465	6.34
29	A	434	415	112.82
30	A	405	387	3.55
31	A	273	261	5.36
32	A	253	242	10.96
33	A	231	221	116.27
34	A	217	208	78.86
35	A	163	155	24.08
36	A	103	98	2.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.615	-0.512	1.409
H2	-0.221	-1.532	0.955
C3	-0.856	-0.700	0.644
H4	0.358	0.870	1.431
C5	-0.017	0.554	0.457
H6	1.688	1.282	-0.605
H7	0.824	-0.031	-1.433
C8	1.178	0.326	-0.462
H9	2.756	-0.815	-0.444
O10	2.035	-0.623	0.155
H11	-2.140	-1.658	-0.484
O12	-1.483	-0.975	-0.609
H13	-1.385	1.216	-0.707
O14	-0.814	1.612	-0.041

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7851	1.0932	2.4090	2.1432	4.2639	3.7754	3.4638	4.7571	3.8611	2.2745	2.0743	2.7418	2.6929
H2	1.7851		1.0912	2.5165	2.1535	3.7411	3.0074	2.7228	3.3670	2.5611	2.4018	2.0842	3.4155	3.3500
C3	1.0932	1.0912		2.1357	1.5203	3.4588	2.7542	2.5324	3.7748	2.9340	1.9593	1.4274	2.4038	2.4116
H4	2.4090	2.5165	2.1357		1.0912	2.4666	3.0388	2.1332	3.4797	2.5833	4.0377	3.3099	2.7802	2.0223
C5	2.1432	2.1535	1.5203	1.0912		2.1368	2.1497	1.5243	3.2215	2.3852	3.2067	2.3706	1.9141	1.4150
H6	4.2639	3.7411	3.4588	2.4666	2.1368		1.7770	1.0933	2.3595	2.0803	4.8283	3.8920	3.0749	2.5860
H7	3.7754	3.0074	2.7542	3.0388	2.1497	1.7770		1.0941	2.3084	2.0831	3.5115	2.6248	2.6384	2.7059
C8	3.4638	2.7228	2.5324	2.1332	1.5243	1.0933	1.0941		1.9479	1.4196	3.8659	2.9651	2.7239	2.4081
H9	4.7571	3.3670	3.7748	3.4797	3.2215	2.3595	2.3084	1.9479		0.9564	4.9689	4.2452	4.6201	4.3361
O10	3.8611	2.5611	2.9340	2.5833	2.3852	2.0803	2.0831	1.4196	0.9564		4.3493	3.6171	3.9778	3.6266
H11	2.2745	2.4018	1.9593	4.0377	3.2067	4.8283	3.5115	3.8659	4.9689	4.3493		0.9560	2.9800	3.5560
O12	2.0743	2.0842	1.4274	3.3099	2.3706	3.8920	2.6248	2.9651	4.2452	3.6171	0.9560		2.1959	2.7317
H13	2.7418	3.4155	2.4038	2.7802	1.9141	3.0749	2.6384	2.7239	4.6201	3.9778	2.9800	2.1959		0.9624
O14	2.6929	3.3500	2.4116	2.0223	1.4150	2.5860	2.7059	2.4081	4.3361	3.6266	3.5560	2.7317	0.9624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.616	H1	C3	C5	109.088
H1	C3	O12	110.054	H2	C3	C5	110.018
H2	C3	O12	110.990	C3	C5	H4	108.618
C3	C5	C8	112.567	C3	C5	O14	110.441
C3	O12	H11	108.977	H4	C5	C8	108.157
H4	C5	O14	106.886	C5	C3	O12	107.027
C5	C8	H6	108.311	C5	C8	H7	109.272
C5	C8	O10	108.184	C5	O14	H13	105.666
H6	C8	H7	108.658	H6	C8	O10	111.087
H7	C8	O10	111.268	C8	C5	O14	109.973
C8	O10	H9	108.559

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.073
2	H	0.073
3	C	-0.005
4	H	0.102
5	C	0.083
6	H	0.069
7	H	0.063
8	C	0.002
9	H	0.192
10	O	-0.337
11	H	0.198
12	O	-0.351
13	H	0.202
14	O	-0.361

	x	y	z	Total
	-0.257	-2.005	-0.655	2.125
CHELPG
AIM
ESP

	x	y	z
x	7.706	0.115	-0.078
y	0.115	7.052	-0.168
z	-0.078	-0.168	6.815

<r²>	173.302
(<r²>)^1/2	13.164

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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