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	hartrees
Energy at 0K	-269.524628
Energy at 298.15K	-269.534673
Nuclear repulsion energy	195.358502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3692	17.55
2	A	3739	3600	101.40
3	A	3090	2975	42.29
4	A	3084	2969	57.32
5	A	3044	2930	52.30
6	A	3027	2914	35.68
7	A	2991	2879	70.11
8	A	2951	2841	84.49
9	A	1535	1478	3.12
10	A	1519	1463	1.70
11	A	1482	1427	96.35
12	A	1470	1415	8.03
13	A	1459	1405	5.49
14	A	1403	1350	0.87
15	A	1382	1331	0.80
16	A	1321	1272	32.47
17	A	1294	1246	2.91
18	A	1236	1190	13.77
19	A	1210	1165	70.11
20	A	1141	1098	26.32
21	A	1113	1071	81.80
22	A	1098	1057	57.64
23	A	971	935	1.64
24	A	919	884	3.37
25	A	913	879	14.23
26	A	828	797	7.78
27	A	564	543	170.39
28	A	504	486	3.67
29	A	391	376	6.03
30	A	335	323	31.89
31	A	290	279	78.45
32	A	212	204	2.27
33	A	110	106	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.042	-0.340
C2	1.282	0.471	0.168
C3	-1.256	0.400	0.302
H4	-0.088	0.908	-1.426
H5	-0.026	2.121	-0.144
O6	1.290	-0.935	-0.084
O7	-1.480	-0.920	-0.139
H8	2.070	-1.325	0.319
H9	-0.627	-1.372	-0.092
H10	2.131	0.953	-0.336
H11	1.377	0.663	1.248
H12	-1.157	0.444	1.401
H13	-2.153	0.970	0.040

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5166	1.5270	1.0957	1.0972	2.3897	2.4491	3.2310	2.4993	2.1609	2.1534	2.1595	2.1597
C2	1.5166		2.5427	2.1468	2.1290	1.4283	3.1079	1.9672	2.6663	1.0988	1.1005	2.7332	3.4732
C3	1.5270	2.5427		2.1462	2.1622	2.9011	1.4098	3.7472	1.9210	3.4907	2.8100	1.1045	1.0939
H4	1.0957	2.1468	2.1462		1.7659	2.6638	2.6334	3.5623	2.6959	2.4725	3.0582	3.0575	2.5328
H5	1.0972	2.1290	2.1622	1.7659		3.3283	3.3712	4.0605	3.5450	2.4607	2.4562	2.5461	2.4258
O6	2.3897	1.4283	2.9011	2.6638	3.3283		2.7711	0.9608	1.9669	2.0817	2.0818	3.1775	3.9367
O7	2.4491	3.1079	1.4098	2.6334	3.3712	2.7711		3.6027	0.9662	4.0727	3.5483	2.0822	2.0137
H8	3.2310	1.9672	3.7472	3.5623	4.0605	0.9608	3.6027		2.7291	2.3711	2.3010	3.8360	4.8143
H9	2.4993	2.6663	1.9210	2.6959	3.5450	1.9669	0.9662	2.7291		3.6156	3.1545	2.4094	2.7976
H10	2.1609	1.0988	3.4907	2.4725	2.4607	2.0817	4.0727	2.3711	3.6156		1.7780	3.7536	4.3004
H11	2.1534	1.1005	2.8100	3.0582	2.4562	2.0818	3.5483	2.3010	3.1545	1.7780		2.5482	3.7431
H12	2.1595	2.7332	1.1045	3.0575	2.5461	3.1775	2.0822	3.8360	2.4094	3.7536	2.5482		1.7663
H13	2.1597	3.4732	1.0939	2.5328	2.4258	3.9367	2.0137	4.8143	2.7976	4.3004	3.7431	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.441	C1	C2	H10	110.400
C1	C2	H11	109.717	C1	C3	O7	112.947
C1	C3	H12	109.246	C1	C3	H13	109.880
C2	C1	C3	113.317	C2	C1	H4	109.474
C2	C1	H5	108.002	C2	O6	H8	109.288
C3	C1	H4	108.722	C3	C1	H5	109.879
C3	O7	H9	106.401	H4	C1	H5	107.274
O6	C2	H10	110.243	O6	C2	H11	110.144
O7	C3	H12	111.240	O7	C3	H13	106.399
H10	C2	H11	107.895	H12	C3	H13	106.920

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

using model chemistry: B3PW91/6-311G*

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	C	-0.503
2	C	-0.196
3	C	-0.184
4	H	0.235
5	H	0.215
6	O	-0.605
7	O	-0.575
8	H	0.407
9	H	0.405
10	H	0.209
11	H	0.200
12	H	0.179
13	H	0.214

	x	y	z	Total
	3.291	1.328	1.281	3.773
CHELPG
AIM
ESP

	x	y	z
x	6.759	-0.155	0.101
y	-0.155	6.359	0.014
z	0.101	0.014	5.592

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)