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	hartrees
Energy at 0K	-344.669999
Energy at 298.15K	-344.680121
Nuclear repulsion energy	266.327803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3735	54.05
2	A	3895	3726	41.53
3	A	3809	3644	55.84
4	A	3104	2970	36.91
5	A	3102	2968	34.39
6	A	3083	2949	22.36
7	A	3044	2912	34.13
8	A	3035	2903	49.64
9	A	1518	1452	8.27
10	A	1502	1437	10.97
11	A	1447	1384	1.22
12	A	1440	1377	17.00
13	A	1406	1345	32.54
14	A	1360	1301	8.86
15	A	1312	1255	37.27
16	A	1280	1225	16.92
17	A	1238	1185	9.48
18	A	1212	1159	2.67
19	A	1178	1127	29.82
20	A	1144	1094	47.82
21	A	1109	1061	101.85
22	A	1093	1046	95.27
23	A	1067	1020	72.70
24	A	1003	959	17.37
25	A	946	905	10.16
26	A	835	799	13.96
27	A	650	622	30.28
28	A	486	465	7.77
29	A	452	433	131.93
30	A	400	383	2.50
31	A	275	263	5.42
32	A	250	240	29.63
33	A	229	219	131.38
34	A	219	210	70.37
35	A	161	154	40.83
36	A	97	93	3.28

Atom	x (Å)	y (Å)	z (Å)
H1	-1.593	-0.552	1.423
H2	-0.168	-1.533	0.948
C3	-0.833	-0.715	0.650
H4	0.351	0.880	1.437
C5	-0.026	0.556	0.462
H6	1.658	1.308	-0.618
H7	0.799	-0.025	-1.436
C8	1.163	0.342	-0.467
H9	2.767	-0.780	-0.432
O10	2.026	-0.599	0.152
H11	-2.076	-1.700	-0.520
O12	-1.448	-0.979	-0.610
H13	-1.412	1.188	-0.710
O14	-0.847	1.592	-0.037

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7937	1.0963	2.4143	2.1465	4.2652	3.7642	3.4588	4.7439	3.8359	2.3072	2.0819	2.7584	2.6989
H2	1.7937		1.0952	2.5162	2.1500	3.7230	2.9822	2.7002	3.3302	2.5143	2.4130	2.0909	3.4208	3.3465
C3	1.0963	1.0952		2.1369	1.5179	3.4505	2.7365	2.5194	3.7598	2.9043	1.9703	1.4261	2.4099	2.4076
H4	2.4143	2.5162	2.1369		1.0941	2.4725	3.0448	2.1385	3.4771	2.5778	4.0465	3.2985	2.7949	2.0285
C5	2.1465	2.1500	1.5179	1.0941		2.1368	2.1491	1.5235	3.2229	2.3750	3.2029	2.3512	1.9221	1.4130
H6	4.2652	3.7230	3.4505	2.4725	2.1368		1.7844	1.0962	2.3722	2.0895	4.7963	3.8572	3.0737	2.5871
H7	3.7642	2.9822	2.7365	3.0448	2.1491	1.7844		1.0976	2.3348	2.0871	3.4516	2.5770	2.6242	2.6983
C8	3.4588	2.7002	2.5194	2.1385	1.5235	1.0962	1.0976		1.9587	1.4195	3.8292	2.9291	2.7208	2.4055
H9	4.7439	3.3302	3.7598	3.4771	3.2229	2.3722	2.3348	1.9587		0.9611	4.9309	4.2235	4.6280	4.3415
O10	3.8359	2.5143	2.9043	2.5778	2.3750	2.0895	2.0871	1.4195	0.9611		4.3003	3.5767	3.9695	3.6184
H11	2.3072	2.4130	1.9703	4.0465	3.2029	4.7963	3.4516	3.8292	4.9309	4.3003		0.9607	2.9696	3.5471
O12	2.0819	2.0909	1.4261	3.2985	2.3512	3.8572	2.5770	2.9291	4.2235	3.5767	0.9607		2.1698	2.7018
H13	2.7584	3.4208	2.4099	2.7949	1.9221	3.0737	2.6242	2.7208	4.6280	3.9695	2.9696	2.1698		0.9671
O14	2.6989	3.3465	2.4076	2.0285	1.4130	2.5871	2.6983	2.4055	4.3415	3.6184	3.5471	2.7018	0.9671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.862	H1	C3	C5	109.323
H1	C3	O12	110.571	H2	C3	C5	109.663
H2	C3	O12	111.376	C3	C5	H4	108.705
C3	C5	C8	111.863	C3	C5	O14	110.409
C3	O12	H11	109.738	H4	C5	C8	108.453
H4	C5	O14	107.328	C5	C3	O12	105.959
C5	C8	H6	108.202	C5	C8	H7	109.076
C5	C8	O10	107.562	C5	O14	H13	106.199
H6	C8	H7	108.852	H6	C8	O10	111.678
H7	C8	O10	111.384	C8	C5	O14	109.946
C8	O10	H9	109.209

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

using model chemistry: B1B95/6-31+G**

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	0.149
2	H	0.169
3	C	-0.109
4	H	0.166
5	C	0.018
6	H	0.153
7	H	0.155
8	C	-0.145
9	H	0.358
10	O	-0.544
11	H	0.370
12	O	-0.603
13	H	0.366
14	O	-0.503

	x	y	z	Total
	-0.122	-2.151	-0.641	2.248
CHELPG
AIM
ESP

	x	y	z
x	7.821	0.033	-0.022
y	0.033	7.223	-0.176
z	-0.022	-0.176	6.942

<r²>	172.836
(<r²>)^1/2	13.147

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

using model chemistry: B1B95/6-31+G**

States and conformations

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