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	hartrees
Energy at 0K	-342.742275
Energy at 298.15K	-342.752708
Nuclear repulsion energy	265.239753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3434	7.38
2	A	3546	3402	0.84
3	A	3394	3257	48.97
4	A	3126	2999	20.51
5	A	3124	2998	41.63
6	A	3079	2954	34.42
7	A	3048	2924	31.62
8	A	3033	2909	42.48
9	A	1573	1509	12.24
10	A	1554	1491	16.05
11	A	1484	1423	60.88
12	A	1451	1392	32.83
13	A	1423	1365	6.76
14	A	1396	1339	16.74
15	A	1345	1290	25.34
16	A	1298	1245	22.66
17	A	1248	1197	11.32
18	A	1226	1176	2.93
19	A	1189	1141	30.31
20	A	1136	1090	5.11
21	A	1077	1033	30.74
22	A	1042	999	125.64
23	A	1032	990	44.34
24	A	984	944	14.49
25	A	951	912	19.35
26	A	839	805	15.49
27	A	662	635	72.08
28	A	637	612	95.20
29	A	483	464	12.80
30	A	396	380	11.70
31	A	311	298	2.60
32	A	268	257	115.41
33	A	256	245	43.08
34	A	243	233	123.62
35	A	178	171	12.26
36	A	118	113	1.01

Atom	x (Å)	y (Å)	z (Å)
H1	-1.415	-0.766	1.506
H2	0.044	-1.569	0.805
C3	-0.715	-0.795	0.660
H4	0.360	0.907	1.461
C5	-0.024	0.559	0.498
H6	1.577	1.408	-0.657
H7	0.715	0.040	-1.431
C8	1.132	0.418	-0.488
H9	2.765	-0.739	-0.535
O10	2.061	-0.524	0.127
H11	-2.032	-1.726	-0.564
O12	-1.431	-0.943	-0.616
H13	-1.547	0.944	-0.607
O14	-0.982	1.518	-0.011

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8071	1.0981	2.4398	2.1690	4.2846	3.7168	3.4446	4.6515	3.7471	2.3630	2.1293	2.7212	2.7761
H2	1.8071		1.0943	2.5812	2.1508	3.6538	2.8354	2.6082	3.1441	2.3702	2.4919	2.1422	3.2924	3.3542
C3	1.0981	1.0943		2.1669	1.5284	3.4414	2.6678	2.4905	3.6800	2.8399	2.0241	1.4705	2.3064	2.4232
H4	2.4398	2.5812	2.1669		1.0933	2.4935	3.0401	2.1523	3.5323	2.5922	4.0929	3.3081	2.8127	2.0830
C5	2.1690	2.1508	1.5284	1.0933		2.1495	2.1306	1.5263	3.2449	2.3784	3.2214	2.3399	1.9205	1.4482
H6	4.2846	3.6538	3.4414	2.4935	2.1495		1.7925	1.0985	2.4565	2.1405	4.7807	3.8179	3.1586	2.6416
H7	3.7168	2.8354	2.6678	3.0401	2.1306	1.7925		1.0988	2.3683	2.1348	3.3793	2.4976	2.5719	2.6616
C8	3.4446	2.6082	2.4905	2.1523	1.5263	1.0985	1.0988		2.0010	1.4584	3.8231	2.9052	2.7331	2.4308
H9	4.6515	3.1441	3.6800	3.5323	3.2449	2.4565	2.3683	2.0010		0.9903	4.8975	4.2017	4.6288	4.4053
O10	3.7471	2.3702	2.8399	2.5922	2.3784	2.1405	2.1348	1.4584	0.9903		4.3216	3.5949	3.9635	3.6671
H11	2.3630	2.4919	2.0241	4.0929	3.2214	4.7807	3.3793	3.8231	4.8975	4.3216		0.9884	2.7135	3.4540
O12	2.1293	2.1422	1.4705	3.3081	2.3399	3.8179	2.4976	2.9052	4.2017	3.5949	0.9884		1.8900	2.5736
H13	2.7212	3.2924	2.3064	2.8127	1.9205	3.1586	2.5719	2.7331	4.6288	3.9635	2.7135	1.8900		1.0021
O14	2.7761	3.3542	2.4232	2.0830	1.4482	2.6416	2.6616	2.4308	4.4053	3.6671	3.4540	2.5736	1.0021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	111.027	H1	C3	C5	110.266
H1	C3	O12	111.157	H2	C3	C5	109.059
H2	C3	O12	112.451	C3	C5	H4	110.380
C3	C5	C8	109.229	C3	C5	O14	108.960
C3	O12	H11	109.234	H4	C5	C8	109.377
H4	C5	O14	109.296	C5	C3	O12	102.551
C5	C8	H6	108.861	C5	C8	H7	107.384
C5	C8	O10	105.640	C5	O14	H13	101.660
H6	C8	H7	109.331	H6	C8	O10	112.926
H7	C8	O10	112.436	C8	C5	O14	109.585
C8	O10	H9	108.086

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

using model chemistry: B3PW91/3-21G*

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	0.208
2	H	0.233
3	C	-0.219
4	H	0.237
5	C	-0.035
6	H	0.209
7	H	0.206
8	C	-0.191
9	H	0.354
10	O	-0.573
11	H	0.368
12	O	-0.577
13	H	0.359
14	O	-0.580

	x	y	z	Total
	-0.104	-2.860	-0.835	2.982
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>	171.248
(<r²>)^1/2	13.086

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

using model chemistry: B3PW91/3-21G*

States and conformations

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