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	hartrees
Energy at 0K	-269.371637
Energy at 298.15K	-269.364387
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3583	13.33
2	A	3681	3535	40.21
3	A	3136	3011	22.73
4	A	3125	3001	43.12
5	A	3112	2988	17.34
6	A	3056	2934	20.60
7	A	3027	2907	48.53
8	A	2923	2807	85.72
9	A	1532	1471	1.75
10	A	1522	1462	2.34
11	A	1515	1455	4.11
12	A	1467	1409	31.84
13	A	1437	1380	28.30
14	A	1415	1359	25.43
15	A	1401	1346	8.64
16	A	1373	1318	49.89
17	A	1314	1262	46.51
18	A	1238	1189	16.56
19	A	1184	1137	19.45
20	A	1102	1058	20.64
21	A	1090	1046	21.13
22	A	1052	1011	114.33
23	A	949	911	3.70
24	A	933	896	17.34
25	A	855	821	12.68
26	A	561	539	150.79
27	A	522	501	20.98
28	A	485	466	5.89
29	A	364	350	37.31
30	A	349	335	52.64
31	A	252	242	3.00
32	A	228	219	0.32
33	A	155	149	3.77

Atom	x (Å)	y (Å)	z (Å)
O1	-0.412	1.378	-0.157
H2	0.536	1.603	-0.178
O3	1.942	-0.054	-0.002
H4	2.145	-0.115	0.945
C5	0.710	-0.748	-0.227
H6	0.612	-0.821	-1.315
H7	0.741	-1.766	0.189
C8	-0.465	0.049	0.342
H9	-0.366	0.058	1.446
C10	-1.817	-0.548	-0.025
H11	-1.929	-0.595	-1.114
H12	-1.928	-1.557	0.386
H13	-2.622	0.077	0.372

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9742	2.7591	3.1587	2.4048	2.6877	3.3660	1.4201	2.0773	2.3869	2.6660	3.3478	2.6183
H2	0.9742		2.1804	2.6080	2.3584	2.6791	3.3954	1.9203	2.4165	3.1911	3.4324	4.0468	3.5500
O3	2.7591	2.1804		0.9708	1.4316	2.0202	2.1005	2.4340	2.7270	3.7909	4.0633	4.1697	4.5813
H4	3.1587	2.6080	0.9708		1.9576	2.8207	2.2956	2.6838	2.5659	4.1014	4.5895	4.3564	4.8052
C5	2.4048	2.3584	1.4316	1.9576		1.0947	1.1001	1.5304	2.1464	2.5428	2.7883	2.8267	3.4850
H6	2.6877	2.6791	2.0202	2.8207	1.0947		1.7806	2.1596	3.0580	2.7630	2.5583	3.1439	3.7562
H7	3.3660	3.3954	2.1005	2.2956	1.1001	1.7806		2.1847	2.4759	2.8406	3.1930	2.6836	3.8393
C8	1.4201	1.9203	2.4340	2.6838	1.5304	2.1596	2.1847		1.1084	1.5223	2.1628	2.1730	2.1573
H9	2.0773	2.4165	2.7270	2.5659	2.1464	3.0580	2.4759	1.1084		2.1533	3.0699	2.4842	2.4995
C10	2.3869	3.1911	3.7909	4.1014	2.5428	2.7630	2.8406	1.5223	2.1533		1.0956	1.0962	1.0942
H11	2.6660	3.4324	4.0633	4.5895	2.7883	2.5583	3.1930	2.1628	3.0699	1.0956		1.7828	1.7720
H12	3.3478	4.0468	4.1697	4.3564	2.8267	3.1439	2.6836	2.1730	2.4842	1.0962	1.7828		1.7765
H13	2.6183	3.5500	4.5813	4.8052	3.4850	3.7562	3.8393	2.1573	2.4995	1.0942	1.7720	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.124	O1	C8	H9	109.863
O1	C8	C10	108.379	H2	O1	C8	105.119
O3	C5	H6	105.416	O3	C5	H7	111.460
O3	C5	C8	110.474	H4	O3	C5	107.596
C5	C8	H9	107.785	C5	C8	C10	112.812
H6	C5	H7	108.447	H6	C5	C8	109.592
H7	C5	C8	111.255	C8	C10	H11	110.349
C8	C10	H12	111.129	C8	C10	H13	109.996
H9	C8	C10	108.859	H11	C10	H12	108.862
H11	C10	H13	108.034	H12	C10	H13	108.392

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

using model chemistry: G3B3

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	CHELPG	ESP
1	O	-0.633	-0.611	-0.609
2	H	0.398	0.366	0.367
3	O	-0.620	-0.595	-0.590
4	H	0.394	0.382	0.380
5	C	-0.061	0.152	0.127
6	H	0.158	0.061	0.070
7	H	0.126	-0.008	-0.000
8	C	0.137	0.368	0.391
9	H	0.096	-0.049	-0.045
10	C	-0.451	-0.315	-0.422
11	H	0.154	0.078	0.106
12	H	0.138	0.052	0.081
13	H	0.164	0.118	0.145

	x	y	z	Total
	0.536	-1.663	1.528	2.322
CHELPG	0.513	-1.662	1.525	2.313
AIM
ESP	0.520	-1.655	1.521	2.307

	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>	132.653
(<r²>)^1/2	11.518

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

using model chemistry: G3B3

States and conformations

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