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	hartrees
Energy at 0K	-344.678522
Energy at 298.15K	-344.688642
Nuclear repulsion energy	265.945165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3737	42.54
2	A	3879	3729	30.99
3	A	3791	3645	49.58
4	A	3068	2950	36.38
5	A	3066	2947	54.01
6	A	3038	2921	30.54
7	A	3011	2895	34.48
8	A	2998	2882	50.12
9	A	1514	1455	7.40
10	A	1501	1443	11.35
11	A	1454	1398	2.01
12	A	1447	1391	37.73
13	A	1421	1366	36.61
14	A	1363	1311	5.38
15	A	1329	1278	39.45
16	A	1276	1227	19.90
17	A	1247	1199	11.09
18	A	1220	1173	0.65
19	A	1197	1151	29.95
20	A	1146	1102	40.59
21	A	1110	1067	73.68
22	A	1099	1056	81.60
23	A	1071	1029	79.29
24	A	1003	964	15.40
25	A	942	905	8.35
26	A	830	798	11.87
27	A	651	626	24.50
28	A	483	464	6.46
29	A	463	446	102.81
30	A	398	383	3.84
31	A	276	265	4.52
32	A	252	242	18.29
33	A	220	212	99.38
34	A	212	204	73.64
35	A	161	155	22.33
36	A	97	93	2.45

Atom	x (Å)	y (Å)	z (Å)
H1	-1.581	-0.560	1.437
H2	-0.190	-1.557	0.909
C3	-0.845	-0.719	0.635
H4	0.370	0.847	1.441
C5	-0.015	0.546	0.460
H6	1.666	1.296	-0.633
H7	0.813	-0.044	-1.438
C8	1.179	0.324	-0.468
H9	2.752	-0.813	-0.462
O10	2.046	-0.606	0.154
H11	-2.176	-1.608	-0.484
O12	-1.494	-0.945	-0.610
H13	-1.411	1.179	-0.667
O14	-0.821	1.596	-0.027

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7903	1.0993	2.4054	2.1512	4.2740	3.7764	3.4672	4.7369	3.8473	2.2672	2.0846	2.7348	2.7139
H2	1.7903		1.0980	2.5250	2.1573	3.7364	2.9674	2.7028	3.3298	2.5447	2.4261	2.0939	3.3855	3.3486
C3	1.0993	1.0980		2.1403	1.5232	3.4604	2.7396	2.5299	3.7617	2.9333	1.9526	1.4228	2.3709	2.4080
H4	2.4054	2.5250	2.1403		1.0969	2.4866	3.0470	2.1384	3.4716	2.5649	4.0269	3.3015	2.7801	2.0336
C5	2.1512	2.1573	1.5232	1.0969		2.1407	2.1533	1.5281	3.2176	2.3812	3.1932	2.3573	1.9024	1.4102
H6	4.2740	3.7364	3.4604	2.4866	2.1407		1.7810	1.1000	2.3783	2.0930	4.8179	3.8745	3.0794	2.5775
H7	3.7764	2.9674	2.7396	3.0470	2.1533	1.7810		1.1006	2.3030	2.0908	3.5055	2.6119	2.6530	2.7117
C8	3.4672	2.7028	2.5299	2.1384	1.5281	1.1000	1.1006		1.9408	1.4151	3.8708	2.9625	2.7349	2.4111
H9	4.7369	3.3298	3.7617	3.4716	3.2176	2.3783	2.3030	1.9408		0.9591	4.9911	4.2508	4.6197	4.3312
O10	3.8473	2.5447	2.9333	2.5649	2.3812	2.0930	2.0908	1.4151	0.9591		4.3857	3.6379	3.9767	3.6198
H11	2.2672	2.4261	1.9526	4.0269	3.1932	4.8179	3.5055	3.8708	4.9911	4.3857		0.9587	2.8961	3.5083
O12	2.0846	2.0939	1.4228	3.3015	2.3573	3.8745	2.6119	2.9625	4.2508	3.6379	0.9587		2.1272	2.6929
H13	2.7348	3.3855	2.3709	2.7801	1.9024	3.0794	2.6530	2.7349	4.6197	3.9767	2.8961	2.1272		0.9651
O14	2.7139	3.3486	2.4080	2.0336	1.4102	2.5775	2.7117	2.4111	4.3312	3.6198	3.5083	2.6929	0.9651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.135	H1	C3	C5	109.163
H1	C3	O12	110.842	H2	C3	C5	109.709
H2	C3	O12	111.686	C3	C5	H4	108.445
C3	C5	C8	112.014	C3	C5	O14	110.292
C3	O12	H11	108.582	H4	C5	C8	107.972
H4	C5	O14	107.759	C5	C3	O12	106.244
C5	C8	H6	107.976	C5	C8	H7	108.914
C5	C8	O10	107.940	C5	O14	H13	104.881
H6	C8	H7	108.060	H6	C8	O10	112.033
H7	C8	O10	111.811	C8	C5	O14	110.220
C8	O10	H9	108.117

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.119
2	H	0.138
3	C	-0.139
4	H	0.121
5	C	0.103
6	H	0.118
7	H	0.119
8	C	-0.127
9	H	0.307
10	O	-0.450
11	H	0.313
12	O	-0.461
13	H	0.306
14	O	-0.467

	x	y	z	Total
	-0.362	-2.007	-0.663	2.144
CHELPG
AIM
ESP

	x	y	z
x	7.385	0.130	-0.020
y	0.130	6.596	-0.129
z	-0.020	-0.129	6.311

<r²>	173.198
(<r²>)^1/2	13.160

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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