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	hartrees
Energy at 0K	-344.636065
Energy at 298.15K	-344.646246
Nuclear repulsion energy	265.624005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3652	33.62
2	A	3806	3642	22.04
3	A	3722	3561	47.27
4	A	3092	2958	50.29
5	A	3091	2958	42.74
6	A	3059	2927	39.50
7	A	3033	2902	39.53
8	A	3019	2889	52.54
9	A	1545	1478	6.93
10	A	1532	1465	10.27
11	A	1473	1410	1.22
12	A	1465	1402	38.08
13	A	1439	1377	41.56
14	A	1384	1324	6.77
15	A	1344	1286	47.22
16	A	1291	1235	20.62
17	A	1259	1205	15.38
18	A	1233	1180	0.59
19	A	1206	1153	36.59
20	A	1153	1103	35.14
21	A	1119	1070	91.24
22	A	1103	1055	80.41
23	A	1079	1032	76.54
24	A	1012	968	16.15
25	A	954	912	8.46
26	A	835	799	13.01
27	A	657	628	28.97
28	A	489	468	125.45
29	A	487	466	11.01
30	A	405	387	5.19
31	A	278	266	4.68
32	A	256	245	44.81
33	A	231	221	97.42
34	A	220	211	89.79
35	A	166	159	25.45
36	A	99	95	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.587	-0.555	1.433
H2	-0.194	-1.558	0.921
C3	-0.844	-0.719	0.639
H4	0.362	0.858	1.444
C5	-0.017	0.547	0.463
H6	1.674	1.307	-0.607
H7	0.820	-0.017	-1.441
C8	1.181	0.334	-0.462
H9	2.765	-0.797	-0.466
O10	2.044	-0.611	0.150
H11	-2.159	-1.632	-0.492
O12	-1.486	-0.949	-0.614
H13	-1.408	1.166	-0.686
O14	-0.831	1.593	-0.030

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7917	1.0998	2.4076	2.1505	4.2743	3.7875	3.4706	4.7546	3.8518	2.2787	2.0868	2.7359	2.7067
H2	1.7917		1.0978	2.5334	2.1616	3.7457	2.9964	2.7167	3.3546	2.5490	2.4211	2.0965	3.3876	3.3521
C3	1.0998	1.0978		2.1421	1.5231	3.4642	2.7549	2.5341	3.7751	2.9311	1.9600	1.4268	2.3726	2.4069
H4	2.4076	2.5334	2.1421		1.0967	2.4766	3.0495	2.1397	3.4873	2.5812	4.0374	3.3041	2.7865	2.0338
C5	2.1505	2.1616	1.5231	1.0967		2.1404	2.1547	1.5278	3.2260	2.3845	3.2014	2.3578	1.9076	1.4140
H6	4.2743	3.7457	3.4642	2.4766	2.1404		1.7824	1.1003	2.3743	2.0950	4.8310	3.8832	3.0866	2.5871
H7	3.7875	2.9964	2.7549	3.0495	2.1547	1.7824		1.1008	2.3114	2.0932	3.5184	2.6216	2.6336	2.7038
C8	3.4706	2.7167	2.5341	2.1397	1.5278	1.1003	1.1008		1.9469	1.4189	3.8751	2.9637	2.7285	2.4122
H9	4.7546	3.3546	3.7751	3.4873	3.2260	2.3743	2.3114	1.9469		0.9660	4.9937	4.2566	4.6173	4.3400
O10	3.8518	2.5490	2.9311	2.5812	2.3845	2.0950	2.0932	1.4189	0.9660		4.3720	3.6277	3.9718	3.6272
H11	2.2787	2.4211	1.9600	4.0374	3.2014	4.8310	3.5184	3.8751	4.9937	4.3720		0.9656	2.9036	3.5178
O12	2.0868	2.0965	1.4268	3.3041	2.3578	3.8832	2.6216	2.9637	4.2566	3.6277	0.9656		2.1184	2.6895
H13	2.7359	3.3876	2.3726	2.7865	1.9076	3.0866	2.6336	2.7285	4.6173	3.9718	2.9036	2.1184		0.9721
O14	2.7067	3.3521	2.4069	2.0338	1.4140	2.5871	2.7038	2.4122	4.3400	3.6272	3.5178	2.6895	0.9721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.226	H1	C3	C5	109.081
H1	C3	O12	110.704	H2	C3	C5	110.068
H2	C3	O12	111.619	C3	C5	H4	108.611
C3	C5	C8	112.324	C3	C5	O14	110.013
C3	O12	H11	108.483	H4	C5	C8	108.108
H4	C5	O14	107.531	C5	C3	O12	106.081
C5	C8	H6	107.953	C5	C8	H7	109.034
C5	C8	O10	107.977	C5	O14	H13	104.629
H6	C8	H7	108.149	H6	C8	O10	111.904
H7	C8	O10	111.725	C8	C5	O14	110.106
C8	O10	H9	107.921

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.157	0.047
2	H	0.178	0.080
3	C	-0.114	-0.033
4	H	0.174	0.053
5	C	0.080	0.327
6	H	0.158	0.026
7	H	0.154	0.031
8	C	-0.097	0.107
9	H	0.410	0.428
10	O	-0.636	-0.654
11	H	0.417	0.430
12	O	-0.650	-0.605
13	H	0.419	0.397
14	O	-0.648	-0.633

	x	y	z	Total
	-0.331	-2.145	-0.720	2.286
CHELPG
AIM
ESP	-0.319	-2.153	-0.734	2.297

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	173.393
(<r²>)^1/2	13.168

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

using model chemistry: B3PW91/6-31G*

States and conformations

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