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	hartrees
Energy at 0K	-342.781097
Energy at 298.15K	-342.791597
Nuclear repulsion energy	265.977097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3448	9.87
2	A	3582	3419	1.89
3	A	3433	3277	51.51
4	A	3148	3005	19.76
5	A	3145	3003	39.05
6	A	3102	2961	32.32
7	A	3068	2929	31.71
8	A	3054	2915	38.61
9	A	1581	1509	12.76
10	A	1563	1492	15.79
11	A	1492	1424	57.41
12	A	1460	1393	36.21
13	A	1433	1368	7.13
14	A	1404	1340	18.07
15	A	1354	1292	25.16
16	A	1307	1247	21.97
17	A	1254	1197	11.50
18	A	1234	1178	2.61
19	A	1195	1140	30.94
20	A	1145	1093	5.75
21	A	1087	1038	35.85
22	A	1053	1005	152.69
23	A	1046	998	17.00
24	A	996	951	14.14
25	A	961	917	19.21
26	A	848	810	15.51
27	A	665	635	64.76
28	A	640	611	106.00
29	A	488	466	12.73
30	A	399	381	12.18
31	A	315	301	2.60
32	A	269	257	118.93
33	A	259	247	42.20
34	A	244	233	126.78
35	A	182	173	13.32
36	A	120	114	1.08

Atom	x (Å)	y (Å)	z (Å)
H1	-1.413	-0.766	1.502
H2	0.051	-1.563	0.810
C3	-0.711	-0.794	0.661
H4	0.356	0.912	1.458
C5	-0.027	0.560	0.498
H6	1.570	1.408	-0.659
H7	0.708	0.039	-1.428
C8	1.126	0.420	-0.487
H9	2.760	-0.731	-0.528
O10	2.052	-0.518	0.127
H11	-2.002	-1.739	-0.574
O12	-1.418	-0.945	-0.614
H13	-1.547	0.939	-0.609
O14	-0.986	1.511	-0.013

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8050	1.0963	2.4396	2.1657	4.2773	3.7061	3.4371	4.6412	3.7366	2.3673	2.1240	2.7173	2.7689
H2	1.8050		1.0927	2.5764	2.1468	3.6451	2.8295	2.6016	3.1335	2.3581	2.4830	2.1376	3.2905	3.3471
C3	1.0963	1.0927		2.1640	1.5253	3.4335	2.6592	2.4829	3.6693	2.8274	2.0220	1.4665	2.3056	2.4174
H4	2.4396	2.5764	2.1640		1.0916	2.4894	3.0351	2.1490	3.5246	2.5871	4.0891	3.3005	2.8100	2.0792
C5	2.1657	2.1468	1.5253	1.0916		2.1461	2.1261	1.5230	3.2383	2.3712	3.2152	2.3323	1.9188	1.4445
H6	4.2773	3.6451	3.4335	2.4894	2.1461		1.7905	1.0966	2.4516	2.1356	4.7611	3.8035	3.1524	2.6381
H7	3.7061	2.8295	2.6592	3.0351	2.1261	1.7905		1.0970	2.3693	2.1297	3.3524	2.4806	2.5625	2.6532
C8	3.4371	2.6016	2.4829	2.1490	1.5230	1.0966	1.0970		1.9993	1.4546	3.8018	2.8901	2.7259	2.4243
H9	4.6412	3.1335	3.6693	3.5246	3.2383	2.4516	2.3693	1.9993		0.9878	4.8681	4.1846	4.6205	4.3964
O10	3.7366	2.3581	2.8274	2.5871	2.3712	2.1356	2.1297	1.4546	0.9878		4.2921	3.5744	3.9525	3.6566
H11	2.3673	2.4830	2.0220	4.0891	3.2152	4.7611	3.3524	3.8018	4.8681	4.2921		0.9861	2.7162	3.4514
O12	2.1240	2.1376	1.4665	3.3005	2.3323	3.8035	2.4806	2.8901	4.1846	3.5744	0.9861		1.8887	2.5660
H13	2.7173	3.2905	2.3056	2.8100	1.9188	3.1524	2.5625	2.7259	4.6205	3.9525	2.7162	1.8887		0.9993
O14	2.7689	3.3471	2.4174	2.0792	1.4445	2.6381	2.6532	2.4243	4.3964	3.6566	3.4514	2.5660	0.9993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	111.100	H1	C3	C5	110.324
H1	C3	O12	111.129	H2	C3	C5	109.055
H2	C3	O12	112.465	C3	C5	H4	110.476
C3	C5	C8	109.075	C3	C5	O14	108.944
C3	O12	H11	109.499	H4	C5	C8	109.448
H4	C5	O14	109.351	C5	C3	O12	102.424
C5	C8	H6	108.931	C5	C8	H7	107.365
C5	C8	O10	105.537	C5	O14	H13	101.929
H6	C8	H7	109.420	H6	C8	O10	112.922
H7	C8	O10	112.401	C8	C5	O14	109.530
C8	O10	H9	108.360

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

using model chemistry: mPW1PW91/3-21G

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	0.213
2	H	0.237
3	C	-0.220
4	H	0.242
5	C	-0.036
6	H	0.213
7	H	0.210
8	C	-0.192
9	H	0.357
10	O	-0.582
11	H	0.371
12	O	-0.587
13	H	0.363
14	O	-0.589

	x	y	z	Total
	-0.054	-2.882	-0.842	3.003
CHELPG
AIM
ESP

	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>	170.248
(<r²>)^1/2	13.048

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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