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	hartrees
Energy at 0K	-269.556185
Energy at 298.15K	-269.566264
Nuclear repulsion energy	195.811422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3694	19.47
2	A	3776	3604	103.60
3	A	3110	2968	41.88
4	A	3104	2963	57.41
5	A	3063	2924	55.40
6	A	3048	2909	31.99
7	A	3011	2873	69.57
8	A	2972	2837	83.11
9	A	1544	1474	3.25
10	A	1528	1458	1.72
11	A	1491	1423	99.24
12	A	1480	1412	6.27
13	A	1468	1401	6.48
14	A	1412	1348	0.81
15	A	1390	1327	0.80
16	A	1330	1269	33.45
17	A	1302	1243	3.35
18	A	1244	1187	12.64
19	A	1218	1162	76.71
20	A	1149	1096	28.36
21	A	1127	1075	78.04
22	A	1112	1061	57.11
23	A	980	936	1.60
24	A	925	882	5.17
25	A	920	878	11.47
26	A	835	797	7.64
27	A	566	540	171.33
28	A	507	484	3.70
29	A	394	376	6.01
30	A	337	322	34.02
31	A	292	279	78.63
32	A	216	207	2.36
33	A	111	106	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	1.041	-0.339
C2	1.281	0.469	0.166
C3	-1.251	0.399	0.304
H4	-0.090	0.906	-1.423
H5	-0.024	2.119	-0.144
O6	1.284	-0.934	-0.082
O7	-1.477	-0.916	-0.141
H8	2.063	-1.326	0.315
H9	-0.628	-1.369	-0.096
H10	2.129	0.946	-0.341
H11	1.378	0.663	1.243
H12	-1.148	0.437	1.401
H13	-2.147	0.970	0.048

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5143	1.5244	1.0942	1.0955	2.3840	2.4431	3.2245	2.4954	2.1578	2.1498	2.1560	2.1565
C2	1.5143		2.5369	2.1437	2.1263	1.4243	3.1010	1.9632	2.6625	1.0971	1.0989	2.7248	3.4664
C3	1.5244	2.5369		2.1423	2.1593	2.8900	1.4063	3.7367	1.9172	3.4842	2.8050	1.1028	1.0923
H4	1.0942	2.1437	2.1423		1.7640	2.6595	2.6245	3.5550	2.6885	2.4685	3.0536	3.0522	2.5306
H5	1.0955	2.1263	2.1593	1.7640		3.3215	3.3641	4.0536	3.5399	2.4595	2.4514	2.5445	2.4215
O6	2.3840	1.4243	2.8900	2.6595	3.3215		2.7613	0.9583	1.9604	2.0774	2.0770	3.1608	3.9258
O7	2.4431	3.1010	1.4063	2.6245	3.3641	2.7613		3.5930	0.9637	4.0627	3.5442	2.0779	2.0101
H8	3.2245	1.9632	3.7367	3.5550	4.0536	0.9583	3.5930		2.7227	2.3653	2.2992	3.8211	4.8030
H9	2.4954	2.6625	1.9172	2.6885	3.5399	1.9604	0.9637	2.7227		3.6080	3.1541	2.4033	2.7929
H10	2.1578	1.0971	3.4842	2.4685	2.4595	2.0774	4.0627	2.3653	3.6080		1.7756	3.7454	4.2936
H11	2.1498	1.0989	2.8050	3.0536	2.4514	2.0770	3.5442	2.2992	3.1541	1.7756		2.5412	3.7351
H12	2.1560	2.7248	1.1028	3.0522	2.5445	3.1608	2.0779	3.8211	2.4033	3.7454	2.5412		1.7638
H13	2.1565	3.4664	1.0923	2.5306	2.4215	3.9258	2.0101	4.8030	2.7929	4.2936	3.7351	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.404	C1	C2	H10	110.420
C1	C2	H11	109.690	C1	C3	O7	112.883
C1	C3	H12	109.242	C1	C3	H13	109.893
C2	C1	C3	113.204	C2	C1	H4	109.484
C2	C1	H5	108.052	C2	O6	H8	109.409
C3	C1	H4	108.676	C3	C1	H5	109.929
C3	O7	H9	106.493	H4	C1	H5	107.331
O6	C2	H10	110.276	O6	C2	H11	110.141
O7	C3	H12	111.243	O7	C3	H13	106.443
H10	C2	H11	107.909	H12	C3	H13	106.935

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

using model chemistry: mPW1PW91/6-311G*

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	-0.509
2	C	-0.196
3	C	-0.184
4	H	0.237
5	H	0.217
6	O	-0.612
7	O	-0.579
8	H	0.411
9	H	0.408
10	H	0.210
11	H	0.201
12	H	0.180
13	H	0.215

	x	y	z	Total
	3.306	1.318	1.272	3.779
CHELPG
AIM
ESP

	x	y	z
x	6.695	-0.156	0.097
y	-0.156	6.299	0.014
z	0.097	0.014	5.549

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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