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	hartrees
Energy at 0K	-269.599219
Energy at 298.15K	-269.608932
Nuclear repulsion energy	194.053726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3686	29.20
2	A	3775	3639	49.20
3	A	3129	3017	19.49
4	A	3117	3006	41.27
5	A	3105	2994	12.54
6	A	3045	2936	26.96
7	A	3026	2918	41.39
8	A	2944	2838	73.11
9	A	1506	1453	3.29
10	A	1497	1443	5.31
11	A	1489	1436	3.11
12	A	1436	1385	15.66
13	A	1415	1365	24.37
14	A	1386	1336	12.18
15	A	1377	1328	16.05
16	A	1347	1299	29.89
17	A	1283	1237	56.17
18	A	1217	1174	14.71
19	A	1167	1125	22.51
20	A	1085	1046	28.59
21	A	1075	1037	26.96
22	A	1040	1002	124.02
23	A	938	904	4.30
24	A	921	888	19.75
25	A	846	815	15.49
26	A	528	509	47.04
27	A	491	473	122.45
28	A	477	460	19.54
29	A	360	347	11.82
30	A	300	290	82.81
31	A	247	238	4.35
32	A	222	214	0.44
33	A	146	141	5.32

Atom	x (Å)	y (Å)	z (Å)
O1	-0.458	1.384	-0.156
H2	0.463	1.688	-0.148
O3	1.957	-0.043	0.006
H4	2.218	-0.185	0.926
C5	0.721	-0.726	-0.242
H6	0.628	-0.777	-1.331
H7	0.748	-1.750	0.156
C8	-0.463	0.047	0.340
H9	-0.356	0.067	1.440
C10	-1.802	-0.583	-0.018
H11	-1.925	-0.630	-1.105
H12	-1.882	-1.595	0.392
H13	-2.619	0.020	0.389

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9696	2.8095	3.2855	2.4191	2.6892	3.3732	1.4262	2.0721	2.3865	2.6669	3.3476	2.6137
H2	0.9696		2.2910	2.7820	2.4295	2.7387	3.4631	1.9461	2.4124	3.2098	3.4629	4.0703	3.5457
O3	2.8095	2.2910		0.9664	1.4340	2.0230	2.0972	2.4445	2.7230	3.7976	4.0802	4.1584	4.5923
H4	3.2855	2.7820	0.9664		1.9746	2.8236	2.2815	2.7547	2.6370	4.1491	4.6358	4.3686	4.8715
C5	2.4191	2.4295	1.4340	1.9746		1.0944	1.0987	1.5293	2.1487	2.5371	2.7848	2.8161	3.4800
H6	2.6892	2.7387	2.0230	2.8236	1.0944		1.7812	2.1592	3.0594	2.7693	2.5673	3.1527	3.7603
H7	3.3732	3.4631	2.0972	2.2815	1.0987	1.7812		2.1755	2.4841	2.8106	3.1609	2.6452	3.8114
C8	1.4262	1.9461	2.4445	2.7547	1.5293	2.1592	2.1755		1.1058	1.5223	2.1641	2.1708	2.1566
H9	2.0721	2.4124	2.7230	2.6370	2.1487	3.0594	2.4841	1.1058		2.1543	3.0704	2.4878	2.4959
C10	2.3865	3.2098	3.7976	4.1491	2.5371	2.7693	2.8106	1.5223	2.1543		1.0951	1.0955	1.0935
H11	2.6669	3.4629	4.0802	4.6358	2.7848	2.5673	3.1609	2.1641	3.0704	1.0951		1.7821	1.7714
H12	3.3476	4.0703	4.1584	4.3686	2.8161	3.1527	2.6452	2.1708	2.4878	1.0955	1.7821		1.7751
H13	2.6137	3.5457	4.5923	4.8715	3.4800	3.7603	3.8114	2.1566	2.4959	1.0935	1.7714	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.827	O1	C8	H9	109.195
O1	C8	C10	108.031	H2	O1	C8	107.097
O3	C5	H6	105.494	O3	C5	H7	111.108
O3	C5	C8	111.125	H4	O3	C5	109.145
C5	C8	H9	108.183	C5	C8	C10	112.483
H6	C5	H7	108.613	H6	C5	C8	109.651
H7	C5	C8	110.685	C8	C10	H11	110.478
C8	C10	H12	110.985	C8	C10	H13	109.981
H9	C8	C10	109.078	H11	C10	H12	108.880
H11	C10	H13	108.068	H12	C10	H13	108.371

All results from a given calculation for C₃H₈O₂ (Propylene glycol)

using model chemistry: B3LYP/6-31+G**

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	O	-0.516	-0.676
2	H	0.360	0.400
3	O	-0.563	-0.665
4	H	0.351	0.401
5	C	-0.194	0.184
6	H	0.152	0.072
7	H	0.128	-0.005
8	C	0.193	0.405
9	H	0.108	-0.034
10	C	-0.483	-0.407
11	H	0.158	0.103
12	H	0.141	0.073
13	H	0.165	0.151

	x	y	z	Total
	0.427	-1.989	1.664	2.628
CHELPG
AIM
ESP	0.406	-1.967	1.639	2.592

	x	y	z
x	7.575	0.188	0.154
y	0.188	6.884	-0.029
z	0.154	-0.029	6.457

<r²>	134.436
(<r²>)^1/2	11.595

All results from a given calculation for C3H8O2 (Propylene glycol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₂ (Propylene glycol)