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	hartrees
Energy at 0K	-344.647289
Energy at 298.15K	-344.657555
Nuclear repulsion energy	266.996179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3719	38.29
2	A	3888	3712	25.85
3	A	3799	3627	50.49
4	A	3097	2957	43.38
5	A	3095	2955	44.25
6	A	3067	2929	35.83
7	A	3038	2900	36.74
8	A	3022	2885	48.65
9	A	1533	1464	7.53
10	A	1518	1449	10.67
11	A	1462	1396	0.53
12	A	1455	1390	38.52
13	A	1427	1362	42.81
14	A	1369	1307	6.82
15	A	1336	1276	39.11
16	A	1284	1226	21.18
17	A	1248	1191	12.43
18	A	1222	1167	1.70
19	A	1194	1140	37.68
20	A	1152	1100	45.86
21	A	1119	1068	105.51
22	A	1111	1061	62.18
23	A	1080	1031	80.05
24	A	1013	967	13.05
25	A	956	912	10.31
26	A	841	803	12.24
27	A	658	628	27.98
28	A	494	471	114.20
29	A	489	467	17.40
30	A	407	389	3.83
31	A	293	279	3.14
32	A	257	245	18.95
33	A	236	225	117.56
34	A	222	212	78.21
35	A	182	174	35.00
36	A	102	97	2.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.572	-0.577	1.432
H2	-0.151	-1.542	0.929
C3	-0.823	-0.724	0.645
H4	0.353	0.877	1.441
C5	-0.025	0.556	0.466
H6	1.648	1.318	-0.625
H7	0.789	-0.017	-1.431
C8	1.163	0.346	-0.464
H9	2.739	-0.791	-0.465
O10	2.030	-0.588	0.151
H11	-2.096	-1.663	-0.507
O12	-1.445	-0.964	-0.612
H13	-1.419	1.134	-0.687
O14	-0.858	1.577	-0.035

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7900	1.0972	2.4130	2.1477	4.2650	3.7531	3.4541	4.7154	3.8235	2.2828	2.0843	2.7277	2.7019
H2	1.7900		1.0959	2.5236	2.1525	3.7190	2.9631	2.6895	3.2961	2.5048	2.4202	2.0937	3.3734	3.3400
C3	1.0972	1.0959		2.1402	1.5188	3.4472	2.7212	2.5135	3.7312	2.8982	1.9566	1.4230	2.3623	2.3993
H4	2.4130	2.5236	2.1402		1.0946	2.4775	3.0393	2.1370	3.4793	2.5733	4.0303	3.2926	2.7813	2.0336
C5	2.1477	2.1525	1.5188	1.0946		2.1370	2.1416	1.5231	3.2123	2.3729	3.1871	2.3430	1.8987	1.4093
H6	4.2650	3.7190	3.4472	2.4775	2.1370		1.7801	1.0977	2.3793	2.0930	4.7869	3.8439	3.0727	2.5871
H7	3.7531	2.9631	2.7212	3.0393	2.1416	1.7801		1.0988	2.3096	2.0902	3.4477	2.5612	2.5985	2.6834
C8	3.4541	2.6895	2.5135	2.1370	1.5231	1.0977	1.0988		1.9427	1.4147	3.8290	2.9231	2.7091	2.4051
H9	4.7154	3.2961	3.7312	3.4793	3.2123	2.3793	2.3096	1.9427		0.9609	4.9134	4.1907	4.5870	4.3275
O10	3.8235	2.5048	2.8982	2.5733	2.3729	2.0930	2.0902	1.4147	0.9609		4.3141	3.5780	3.9449	3.6140
H11	2.2828	2.4202	1.9566	4.0303	3.1871	4.7869	3.4477	3.8290	4.9134	4.3141		0.9605	2.8832	3.5001
O12	2.0843	2.0937	1.4230	3.2926	2.3430	3.8439	2.5612	2.9231	4.1907	3.5780	0.9605		2.0997	2.6711
H13	2.7277	3.3734	2.3623	2.7813	1.8987	3.0727	2.5985	2.7091	4.5870	3.9449	2.8832	2.0997		0.9675
O14	2.7019	3.3400	2.3993	2.0336	1.4093	2.5871	2.6834	2.4051	4.3275	3.6140	3.5001	2.6711	0.9675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.417	H1	C3	C5	109.307
H1	C3	O12	110.934	H2	C3	C5	109.759
H2	C3	O12	111.797	C3	C5	H4	108.869
C3	C5	C8	111.443	C3	C5	O14	109.992
C3	O12	H11	108.799	H4	C5	C8	108.333
H4	C5	O14	107.963	C5	C3	O12	105.542
C5	C8	H6	108.160	C5	C8	H7	108.452
C5	C8	O10	107.694	C5	O14	H13	104.504
H6	C8	H7	108.276	H6	C8	O10	112.217
H7	C8	O10	111.914	C8	C5	O14	110.150
C8	O10	H9	108.199

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

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

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
1	H	0.111
2	H	0.131
3	C	-0.009
4	H	0.129
5	C	0.109
6	H	0.112
7	H	0.108
8	C	0.013
9	H	0.320
10	O	-0.554
11	H	0.327
12	O	-0.565
13	H	0.325
14	O	-0.559

	x	y	z	Total
	-0.279	-2.193	-0.725	2.326
CHELPG
AIM
ESP

	x	y	z
x	6.924	0.121	0.009
y	0.121	6.231	-0.125
z	0.009	-0.125	5.994

<r²>	171.158
(<r²>)^1/2	13.083

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

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

States and conformations

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