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	hartrees
Energy at 0K	-344.811518
Energy at 298.15K	-344.821714
HF Energy	-344.811518
Nuclear repulsion energy	265.931402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3936	3759	48.73
2	A	3925	3749	39.04
3	A	3848	3675	48.30
4	A	3106	2966	41.24
5	A	3099	2960	26.76
6	A	3076	2938	28.25
7	A	3040	2903	34.97
8	A	3030	2894	49.23
9	A	1531	1462	8.94
10	A	1522	1454	7.84
11	A	1475	1409	1.90
12	A	1457	1391	20.49
13	A	1427	1363	30.47
14	A	1384	1322	7.14
15	A	1332	1272	43.27
16	A	1305	1246	13.15
17	A	1272	1215	14.41
18	A	1237	1182	4.16
19	A	1203	1149	32.88
20	A	1157	1105	33.77
21	A	1121	1071	80.76
22	A	1095	1046	97.14
23	A	1074	1026	81.21
24	A	1012	966	21.58
25	A	953	910	7.52
26	A	835	797	14.74
27	A	658	628	31.30
28	A	489	467	7.58
29	A	446	425	135.40
30	A	406	388	4.07
31	A	277	265	3.04
32	A	253	241	19.25
33	A	230	220	125.29
34	A	222	212	90.15
35	A	163	155	32.23
36	A	99	95	3.11

Atom	x (Å)	y (Å)	z (Å)
H1	-1.615	-0.512	1.410
H2	-0.215	-1.529	0.958
C3	-0.855	-0.700	0.645
H4	0.354	0.875	1.432
C5	-0.019	0.557	0.456
H6	1.696	1.287	-0.592
H7	0.830	-0.020	-1.436
C8	1.180	0.330	-0.459
H9	2.757	-0.818	-0.444
O10	2.033	-0.628	0.153
H11	-2.135	-1.671	-0.484
O12	-1.482	-0.983	-0.608
H13	-1.381	1.226	-0.719
O14	-0.817	1.616	-0.042

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7878	1.0948	2.4084	2.1447	4.2668	3.7842	3.4663	4.7583	3.8598	2.2809	2.0769	2.7582	2.6974
H2	1.7878		1.0924	2.5149	2.1539	3.7390	3.0168	2.7222	3.3618	2.5518	2.4053	2.0869	3.4286	3.3544
C3	1.0948	1.0924		2.1358	1.5214	3.4618	2.7626	2.5342	3.7740	2.9301	1.9637	1.4294	2.4176	2.4165
H4	2.4084	2.5149	2.1358		1.0919	2.4633	3.0419	2.1343	3.4869	2.5908	4.0434	3.3143	2.7854	2.0231
C5	2.1447	2.1539	1.5214	1.0919		2.1383	2.1526	1.5254	3.2257	2.3885	3.2136	2.3758	1.9189	1.4168
H6	4.2668	3.7390	3.4618	2.4633	2.1383		1.7799	1.0946	2.3617	2.0821	4.8411	3.9050	3.0796	2.5932
H7	3.7842	3.0168	2.7626	3.0419	2.1526	1.7799		1.0954	2.3099	2.0841	3.5249	2.6377	2.6365	2.7077
C8	3.4663	2.7222	2.5342	2.1343	1.5254	1.0946	1.0954		1.9506	1.4214	3.8727	2.9721	2.7251	2.4115
H9	4.7583	3.3618	3.7740	3.4869	3.2257	2.3617	2.3099	1.9506		0.9575	4.9657	4.2450	4.6228	4.3426
O10	3.8598	2.5518	2.9301	2.5908	2.3885	2.0821	2.0841	1.4214	0.9575		4.3433	3.6136	3.9809	3.6325
H11	2.2809	2.4053	1.9637	4.0434	3.2136	4.8411	3.5249	3.8727	4.9657	4.3433		0.9570	3.0028	3.5696
O12	2.0769	2.0869	1.4294	3.3143	2.3758	3.9050	2.6377	2.9721	4.2450	3.6136	0.9570		2.2137	2.7422
H13	2.7582	3.4286	2.4176	2.7854	1.9189	3.0796	2.6365	2.7251	4.6228	3.9809	3.0028	2.2137		0.9638
O14	2.6974	3.3544	2.4165	2.0231	1.4168	2.5932	2.7077	2.4115	4.3426	3.6325	3.5696	2.7422	0.9638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.653	H1	C3	C5	109.033
H1	C3	O12	110.022	H2	C3	C5	109.892
H2	C3	O12	110.987	C3	C5	H4	108.507
C3	C5	C8	112.557	C3	C5	O14	110.611
C3	O12	H11	109.141	H4	C5	C8	108.123
H4	C5	O14	106.785	C5	C3	O12	107.205
C5	C8	H6	108.277	C5	C8	H7	109.348
C5	C8	O10	108.250	C5	O14	H13	105.859
H6	C8	H7	108.735	H6	C8	O10	111.031
H7	C8	O10	111.143	C8	C5	O14	110.045
C8	O10	H9	108.595

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

using model chemistry: wB97X-D/TZVP

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	0.128
2	H	0.139
3	C	-0.191
4	H	0.137
5	C	0.062
6	H	0.122
7	H	0.117
8	C	-0.171
9	H	0.277
10	O	-0.389
11	H	0.282
12	O	-0.412
13	H	0.281
14	O	-0.382

	x	y	z	Total
	-0.148	-2.141	-0.685	2.252
CHELPG
AIM
ESP

	x	y	z
x	7.507	0.083	-0.031
y	0.083	6.923	-0.141
z	-0.031	-0.141	6.732

<r²>	173.498
(<r²>)^1/2	13.172

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

using model chemistry: wB97X-D/TZVP

States and conformations

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