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	hartrees
Energy at 0K	-69.483442
Energy at 298.15K	-69.493598
Nuclear repulsion energy	151.147249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3638	21.10
2	A	3780	3619	10.64
3	A	3699	3542	35.23
4	A	3158	3024	59.32
5	A	3154	3020	36.85
6	A	3127	2994	35.80
7	A	3072	2941	45.19
8	A	3061	2931	64.05
9	A	1523	1459	15.12
10	A	1516	1452	4.37
11	A	1445	1383	1.21
12	A	1436	1375	4.62
13	A	1401	1342	25.18
14	A	1361	1303	20.43
15	A	1298	1243	47.22
16	A	1271	1217	18.47
17	A	1214	1163	3.52
18	A	1209	1157	2.61
19	A	1158	1109	19.57
20	A	1144	1095	19.08
21	A	1091	1044	102.33
22	A	1043	999	106.72
23	A	1036	992	74.44
24	A	992	950	18.52
25	A	955	914	23.48
26	A	839	803	20.95
27	A	634	607	35.60
28	A	491	470	196.86
29	A	473	453	8.99
30	A	400	383	8.37
31	A	288	276	196.16
32	A	270	259	33.21
33	A	249	239	130.02
34	A	240	230	19.02
35	A	143	137	29.33
36	A	89	85	1.44

Atom	x (Å)	y (Å)	z (Å)
H1	-1.534	-0.652	1.478
H2	-0.086	-1.576	0.897
C3	-0.792	-0.761	0.668
H4	0.363	0.900	1.447
C5	-0.023	0.557	0.477
H6	1.646	1.357	-0.643
H7	0.789	-0.003	-1.463
C8	1.159	0.379	-0.495
H9	2.880	-0.691	-0.388
O10	2.062	-0.580	0.136
H11	-2.009	-1.796	-0.606
O12	-1.469	-0.982	-0.613
H13	-1.514	1.176	-0.680
O14	-0.918	1.591	-0.017

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8129	1.1035	2.4512	2.1778	4.3179	3.8030	3.4931	4.7920	3.8386	2.4238	2.1179	2.8286	2.7649
H2	1.8129		1.1015	2.5758	2.1742	3.7380	2.9675	2.7029	3.3513	2.4871	2.4500	2.1318	3.4781	3.3992
C3	1.1035	1.1015		2.1679	1.5373	3.4855	2.7595	2.5408	3.8212	2.9086	2.0434	1.4664	2.4686	2.4532
H4	2.4512	2.5758	2.1679		1.0992	2.4946	3.0766	2.1622	3.4975	2.6066	4.1362	3.3383	2.8505	2.0644
C5	2.1778	2.1742	1.5373	1.0992		2.1638	2.1765	1.5406	3.2765	2.3995	3.2632	2.3761	1.9860	1.4538
H6	4.3179	3.7380	3.4855	2.4946	2.1638		1.8049	1.1030	2.4051	2.1290	4.8269	3.8954	3.1647	2.6491
H7	3.8030	2.9675	2.7595	3.0766	2.1765	1.8049		1.1047	2.4502	2.1242	3.4314	2.6032	2.7024	2.7466
C8	3.4931	2.7029	2.5408	2.1622	1.5406	1.1030	1.1047		2.0297	1.4607	3.8437	2.9614	2.7946	2.4512
H9	4.7920	3.3513	3.8212	3.4975	3.2765	2.4051	2.4502	2.0297		0.9778	5.0170	4.3646	4.7829	4.4461
O10	3.8386	2.4871	2.9086	2.6066	2.3995	2.1290	2.1242	1.4607	0.9778		4.3132	3.6322	4.0664	3.6898
H11	2.4238	2.4500	2.0434	4.1362	3.2632	4.8269	3.4314	3.8437	5.0170	4.3132		0.9766	3.0137	3.6065
O12	2.1179	2.1318	1.4664	3.3383	2.3761	3.8954	2.6032	2.9614	4.3646	3.6322	0.9766		2.1596	2.6981
H13	2.8286	3.4781	2.4686	2.8505	1.9860	3.1647	2.7024	2.7946	4.7829	4.0664	3.0137	2.1596		0.9836
O14	2.7649	3.3992	2.4532	2.0644	1.4538	2.6491	2.7466	2.4512	4.4461	3.6898	3.6065	2.6981	0.9836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.604	H1	C3	C5	110.028
H1	C3	O12	110.201	H2	C3	C5	109.859
H2	C3	O12	111.442	C3	C5	H4	109.500
C3	C5	C8	111.278	C3	C5	O14	110.171
C3	O12	H11	111.966	H4	C5	C8	108.836
H4	C5	O14	107.101	C5	C3	O12	104.546
C5	C8	H6	108.745	C5	C8	H7	109.632
C5	C8	O10	106.129	C5	O14	H13	107.566
H6	C8	H7	109.680	H6	C8	O10	111.528
H7	C8	O10	111.033	C8	C5	O14	109.852
C8	O10	H9	111.138

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

using model chemistry: B1B95/CEP-31G

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	0.179
2	H	0.190
3	C	-0.296
4	H	0.193
5	C	0.062
6	H	0.180
7	H	0.163
8	C	-0.292
9	H	0.341
10	O	-0.471
11	H	0.353
12	O	-0.503
13	H	0.356
14	O	-0.456

	x	y	z	Total
	0.243	-2.653	-0.789	2.779
CHELPG
AIM
ESP

	x	y	z
x	6.585	0.075	0.126
y	0.075	5.978	-0.168
z	0.126	-0.168	5.595

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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