CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-268.002813
Energy at 298.15K	-268.013077
HF Energy	-268.002813
Nuclear repulsion energy	194.995722

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3459	10.43
2	A	3426	3247	200.13
3	A	3169	3004	19.57
4	A	3127	2964	53.16
5	A	3110	2947	28.75
6	A	3093	2932	36.68
7	A	3049	2890	42.91
8	A	2977	2822	87.19
9	A	1600	1517	14.83
10	A	1583	1500	2.34
11	A	1557	1475	114.76
12	A	1533	1453	8.62
13	A	1472	1395	4.22
14	A	1436	1361	6.36
15	A	1419	1345	3.85
16	A	1343	1273	22.89
17	A	1317	1248	3.49
18	A	1252	1187	27.11
19	A	1238	1173	31.79
20	A	1154	1094	17.75
21	A	1086	1030	85.11
22	A	1077	1021	12.16
23	A	978	927	3.48
24	A	942	893	2.88
25	A	920	872	28.48
26	A	831	788	5.26
27	A	740	701	172.40
28	A	525	498	3.82
29	A	388	368	1.82
30	A	355	336	9.86
31	A	281	267	80.52
32	A	279	264	47.23
33	A	110	104	0.46

Unscaled Zero Point Vibrational Energy (zpe) 25508.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 24177.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G*

A	B	C
0.24507	0.13991	0.09872

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.032	1.110	-0.337
C2	1.255	0.480	0.171
C3	-1.229	0.402	0.303
H4	-0.093	0.958	-1.419
H5	-0.037	2.187	-0.132
O6	1.119	-0.952	-0.085
O7	-1.307	-0.964	-0.144
H8	1.854	-1.451	0.333
H9	-0.375	-1.303	-0.118
H10	2.126	0.918	-0.336
H11	1.345	0.682	1.250
H12	-1.121	0.480	1.400
H13	-2.161	0.904	0.030

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5202	1.5301	1.0939	1.0967	2.3747	2.4417	3.2507	2.4464	2.1669	2.1442	2.1443	2.1697
C2	1.5202		2.4880	2.1382	2.1621	1.4614	2.9575	2.0291	2.4331	1.0992	1.1009	2.6745	3.4448
C3	1.5301	2.4880		2.1356	2.1899	2.7374	1.4389	3.5970	1.9518	3.4537	2.7567	1.1052	1.0937
H4	1.0939	2.1382	2.1356		1.7804	2.6256	2.6059	3.5585	2.6228	2.4695	3.0437	3.0377	2.5251
H5	1.0967	2.1621	2.1899	1.7804		3.3457	3.3972	4.1272	3.5061	2.5165	2.4669	2.5368	2.4863
O6	2.3747	1.4614	2.7374	2.6256	3.3457		2.4265	0.9822	1.5353	2.1388	2.1220	3.0449	3.7704
O7	2.4417	2.9575	1.4389	2.6059	3.3972	2.4265		3.2336	0.9914	3.9197	3.4181	2.1217	2.0614
H8	3.2507	2.0291	3.5970	3.5585	4.1272	0.9822	3.2336		2.2796	2.4770	2.3774	3.7040	4.6650
H9	2.4464	2.4331	1.9518	2.6228	3.5061	1.5353	0.9914	2.2796		3.3520	2.9614	2.4570	2.8425
H10	2.1669	1.0992	3.4537	2.4695	2.5165	2.1388	3.9197	2.4770	3.3520		1.7833	3.7078	4.3026
H11	2.1442	1.1009	2.7567	3.0437	2.4669	2.1220	3.4181	2.3774	2.9614	1.7833		2.4788	3.7188
H12	2.1443	2.6745	1.1052	3.0377	2.5368	3.0449	2.1217	3.7040	2.4570	3.7078	2.4788		1.7716
H13	2.1697	3.4448	1.0937	2.5251	2.4863	3.7704	2.0614	4.6650	2.8425	4.3026	3.7188	1.7716

picture of 1,3-Propanediol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	105.574	C1	C2	H10	110.612
C1	C2	H11	108.728	C1	C3	O7	110.610
C1	C3	H12	107.822	C1	C3	H13	110.466
C2	C1	C3	109.306	C2	C1	H4	108.665
C2	C1	H5	110.378	C2	O6	H8	110.748
C3	C1	H4	107.787	C3	C1	H5	111.892
C3	O7	H9	105.371	H4	C1	H5	108.725
O6	C2	H10	112.524	O6	C2	H11	111.042
O7	C3	H12	112.355	O7	C3	H13	108.197
H10	C2	H11	108.302	H12	C3	H13	107.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.490
2	C	-0.171
3	C	-0.134
4	H	0.243
5	H	0.209
6	O	-0.581
7	O	-0.613
8	H	0.373
9	H	0.371
10	H	0.211
11	H	0.201
12	H	0.165
13	H	0.215

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	3.713	1.598	1.366	4.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.096	-5.215	1.522
y	-5.215	-30.002	-1.488
z	1.522	-1.488	-31.209

Traceless
	x	y	z
x	0.509	-5.215	1.522
y	-5.215	0.650	-1.488
z	1.522	-1.488	-1.159

Polar
3z²-r²	-2.319
x²-y²	-0.094
xy	-5.215
xz	1.522
yz	-1.488

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.883	-0.283	0.173
y	-0.283	5.635	0.066
z	0.173	0.066	4.711

<r²> (average value of r²) Å²

<r²>	126.033
(<r²>)^1/2	11.226

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-268.002813
Energy at 298.15K	-268.013078
HF Energy	-268.002813
Nuclear repulsion energy	194.999005

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3458	10.44
2	A	3425	3247	200.52
3	A	3169	3004	19.58
4	A	3127	2964	53.16
5	A	3110	2947	28.42
6	A	3093	2931	37.12
7	A	3049	2890	42.96
8	A	2977	2821	87.32
9	A	1600	1517	14.86
10	A	1583	1500	2.34
11	A	1557	1475	114.85
12	A	1533	1453	8.60
13	A	1472	1395	4.24
14	A	1437	1362	6.38
15	A	1419	1345	3.85
16	A	1343	1273	22.99
17	A	1317	1248	3.50
18	A	1252	1187	27.11
19	A	1238	1173	31.72
20	A	1154	1094	17.75
21	A	1087	1030	85.40
22	A	1077	1021	11.99
23	A	978	927	3.49
24	A	942	893	2.84
25	A	920	872	28.47
26	A	831	788	5.22
27	A	740	701	172.36
28	A	525	498	3.82
29	A	388	368	1.83
30	A	355	336	9.93
31	A	282	268	93.66
32	A	279	265	33.98
33	A	110	104	0.46

Unscaled Zero Point Vibrational Energy (zpe) 25509.2 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 24177.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G*

A	B	C
0.24507	0.13992	0.09872

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	1.068	-0.358
C2	1.277	0.483	0.167
C3	-1.236	0.409	0.323
H4	-0.103	0.851	-1.428
H5	-0.030	2.156	-0.226
O6	1.225	-0.954	-0.070
O7	-1.434	-0.935	-0.147
H8	2.017	-1.403	0.299
H9	-0.534	-1.347	-0.138
H10	2.137	0.954	-0.331
H11	1.353	0.703	1.244
H12	-1.078	0.465	1.417
H13	-2.152	0.966	0.106

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5252	1.5336	1.0942	1.0957	2.3974	2.4552	3.2749	2.4772	2.1702	2.1480	2.1473	2.1742
C2	1.5252		2.5190	2.1409	2.1586	1.4577	3.0757	2.0301	2.5932	1.0999	1.1021	2.6658	3.4630
C3	1.5336	2.5190		2.1320	2.1920	2.8409	1.4377	3.7236	1.9473	3.4789	2.7640	1.1066	1.0931
H4	1.0942	2.1409	2.1320		1.7757	2.6203	2.5698	3.5431	2.5850	2.4960	3.0468	3.0318	2.5622
H5	1.0957	2.1586	2.1920	1.7757		3.3571	3.3955	4.1384	3.5402	2.4801	2.4868	2.5793	2.4549
O6	2.3974	1.4577	2.8409	2.6203	3.3571		2.6603	0.9818	1.8038	2.1312	2.1190	3.0866	3.8883
O7	2.4552	3.0757	1.4377	2.5698	3.3955	2.6603		3.5107	0.9901	4.0442	3.5196	2.1288	2.0474
H8	3.2749	2.0301	3.7236	3.5431	4.1384	0.9818	3.5107		2.5885	2.4426	2.4018	3.7834	4.7981
H9	2.4772	2.5932	1.9473	2.5850	3.5402	1.8038	0.9901	2.5885		3.5312	3.1110	2.4494	2.8333
H10	2.1702	1.0999	3.4789	2.4960	2.4801	2.1312	4.0442	2.4426	3.5312		1.7776	3.6917	4.3109
H11	2.1480	1.1021	2.7640	3.0468	2.4868	2.1190	3.5196	2.4018	3.1110	1.7776		2.4486	3.6943
H12	2.1473	2.6658	1.1066	3.0318	2.5793	3.0866	2.1288	3.7834	2.4494	3.6917	2.4486		1.7668
H13	2.1742	3.4630	1.0931	2.5622	2.4549	3.8883	2.0474	4.7981	2.8333	4.3109	3.6943	1.7668

picture of 1,3-Propanediol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.948	C1	C2	H10	110.484
C1	C2	H11	108.620	C1	C3	O7	111.396
C1	C3	H12	107.738	C1	C3	H13	110.609
C2	C1	C3	110.881	C2	C1	H4	108.518
C2	C1	H5	109.815	C2	O6	H8	111.142
C3	C1	H4	107.263	C3	C1	H5	111.880
C3	O7	H9	105.164	H4	C1	H5	108.362
O6	C2	H10	112.113	O6	C2	H11	110.983
O7	C3	H12	112.939	O7	C3	H13	107.213
H10	C2	H11	107.662	H12	C3	H13	106.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.490
2	C	-0.171
3	C	-0.133
4	H	0.243
5	H	0.209
6	O	-0.581
7	O	-0.614
8	H	0.373
9	H	0.371
10	H	0.211
11	H	0.201
12	H	0.165
13	H	0.215

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	3.714	1.597	1.366	4.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.096	-5.216	1.523
y	-5.216	-30.003	-1.488
z	1.523	-1.488	-31.210

Traceless
	x	y	z
x	0.510	-5.216	1.523
y	-5.216	0.650	-1.488
z	1.523	-1.488	-1.160

Polar
3z²-r²	-2.321
x²-y²	-0.094
xy	-5.216
xz	1.523
yz	-1.488

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.883	-0.283	0.173
y	-0.283	5.635	0.066
z	0.173	0.066	4.711

<r²> (average value of r²) Å²

<r²>	126.030
(<r²>)^1/2	11.226

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

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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