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 B97D3/6-31G*

	hartrees
Energy at 0K	-269.395491
Energy at 298.15K	-269.405436
HF Energy	-269.395491
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3610	12.57
2	A	3573	3503	123.97
3	A	3043	2983	42.32
4	A	3023	2964	67.94
5	A	2990	2931	42.60
6	A	2966	2908	59.62
7	A	2931	2873	73.26
8	A	2872	2816	97.64
9	A	1522	1492	2.36
10	A	1509	1479	0.83
11	A	1471	1442	78.14
12	A	1459	1430	29.27
13	A	1437	1409	5.53
14	A	1384	1357	2.39
15	A	1362	1336	0.24
16	A	1297	1271	31.28
17	A	1270	1245	2.05
18	A	1215	1191	18.83
19	A	1190	1167	34.06
20	A	1119	1097	25.89
21	A	1075	1054	92.71
22	A	1053	1032	46.43
23	A	945	926	1.24
24	A	903	885	1.14
25	A	897	879	20.36
26	A	806	791	8.39
27	A	572	561	158.01
28	A	503	493	2.55
29	A	385	377	3.70
30	A	336	329	12.00
31	A	275	270	65.96
32	A	211	207	1.89
33	A	109	107	0.29

Unscaled Zero Point Vibrational Energy (zpe) 24690.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24206.9 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 B97D3/6-31G*

A	B	C
0.25277	0.13118	0.09542

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	1.047	-0.350
C2	1.272	0.482	0.197
C3	-1.281	0.399	0.282
H4	-0.071	0.905	-1.441
H5	-0.045	2.133	-0.154
O6	1.329	-0.925	-0.121
O7	-1.471	-0.952	-0.119
H8	2.065	-1.313	0.382
H9	-0.585	-1.363	-0.051
H10	2.137	1.009	-0.247
H11	1.309	0.631	1.293
H12	-1.209	0.492	1.388
H13	-2.185	0.945	-0.027

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5271	1.5379	1.1009	1.1029	2.4099	2.4705	3.2445	2.4901	2.1776	2.1640	2.1676	2.1735
C2	1.5271		2.5557	2.1596	2.1401	1.4434	3.1110	1.9716	2.6300	1.1055	1.1067	2.7520	3.4947
C3	1.5379	2.5557		2.1648	2.1740	2.9535	1.4211	3.7596	1.9232	3.5122	2.7901	1.1125	1.1005
H4	1.1009	2.1596	2.1648		1.7783	2.6555	2.6749	3.5787	2.7099	2.5129	3.0743	3.0766	2.5426
H5	1.1029	2.1401	2.1740	1.7783		3.3518	3.3985	4.0758	3.5392	2.4560	2.4860	2.5349	2.4508
O6	2.4099	1.4434	2.9535	2.6555	3.3518		2.7997	0.9723	1.9649	2.0994	2.1020	3.2744	3.9812
O7	2.4705	3.1110	1.4211	2.6749	3.3985	2.7997		3.5890	0.9789	4.1082	3.4964	2.1029	2.0290
H8	3.2445	1.9716	3.7596	3.5787	4.0758	0.9723	3.5890		2.6855	2.4068	2.2763	3.8713	4.8297
H9	2.4901	2.6300	1.9232	2.7099	3.5392	1.9649	0.9789	2.6855		3.6162	3.0611	2.4290	2.8087
H10	2.1776	1.1055	3.5122	2.5129	2.4560	2.0994	4.1082	2.4068	3.6162		1.7881	3.7596	4.3279
H11	2.1640	1.1067	2.7901	3.0743	2.4860	2.1020	3.4964	2.2763	3.0611	1.7881		2.5236	3.7480
H12	2.1676	2.7520	1.1125	3.0766	2.5349	3.2744	2.1029	3.8713	2.4290	3.7596	2.5236		1.7778
H13	2.1735	3.4947	1.1005	2.5426	2.4508	3.9812	2.0290	4.8297	2.8087	4.3279	3.7480	1.7778

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	109.003	C1	C2	H10	110.399
C1	C2	H11	109.509	C1	C3	O7	113.713
C1	C3	H12	108.948	C1	C3	H13	109.635
C2	C1	C3	113.926	C2	C1	H4	109.512
C2	C1	H5	107.561	C2	O6	H8	108.354
C3	C1	H4	108.972	C3	C1	H5	109.333
C3	O7	H9	104.695	H4	C1	H5	107.329
O6	C2	H10	109.784	O6	C2	H11	110.442
O7	C3	H12	111.421	O7	C3	H13	106.065
H10	C2	H11	107.695	H12	C3	H13	106.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	-0.057
3	C	-0.029
4	H	0.165
5	H	0.140
6	O	-0.609
7	O	-0.623
8	H	0.397
9	H	0.407
10	H	0.137
11	H	0.131
12	H	0.106
13	H	0.143

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

	x	y	z	Total
	2.970	1.278	1.312	3.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.572	-4.377	1.634
y	-4.377	-30.086	-1.595
z	1.634	-1.595	-31.451

Traceless
	x	y	z
x	0.196	-4.377	1.634
y	-4.377	0.925	-1.595
z	1.634	-1.595	-1.121

Polar
3z²-r²	-2.243
x²-y²	-0.486
xy	-4.377
xz	1.634
yz	-1.595

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

	x	y	z
x	6.676	-0.174	0.159
y	-0.174	6.283	0.032
z	0.159	0.032	5.389

<r²> (average value of r²) Å²

<r²>	129.391
(<r²>)^1/2	11.375

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-269.395491
Energy at 298.15K	-269.405435
HF Energy	-269.395491
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3610	12.58
2	A	3573	3503	123.78
3	A	3043	2983	42.36
4	A	3023	2964	67.86
5	A	2990	2931	42.57
6	A	2966	2908	59.67
7	A	2931	2873	73.29
8	A	2873	2816	97.52
9	A	1522	1492	2.36
10	A	1509	1479	0.82
11	A	1471	1442	77.83
12	A	1459	1430	29.50
13	A	1437	1409	5.53
14	A	1384	1357	2.38
15	A	1362	1336	0.24
16	A	1297	1271	31.29
17	A	1270	1245	2.04
18	A	1215	1191	18.95
19	A	1190	1167	33.85
20	A	1119	1097	25.87
21	A	1075	1054	93.08
22	A	1053	1032	46.22
23	A	945	926	1.26
24	A	903	885	1.17
25	A	897	879	20.31
26	A	806	791	8.40
27	A	572	561	158.06
28	A	502	493	2.55
29	A	385	377	3.70
30	A	336	329	11.96
31	A	275	270	66.00
32	A	211	207	1.89
33	A	109	106	0.29

Unscaled Zero Point Vibrational Energy (zpe) 24691.0 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24207.0 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 B97D3/6-31G*

A	B	C
0.25278	0.13117	0.09541

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	1.047	-0.349
C2	1.272	0.482	0.196
C3	-1.281	0.399	0.282
H4	-0.072	0.906	-1.441
H5	-0.044	2.133	-0.154
O6	1.328	-0.925	-0.121
O7	-1.471	-0.951	-0.119
H8	2.064	-1.314	0.383
H9	-0.586	-1.363	-0.050
H10	2.137	1.008	-0.248
H11	1.310	0.632	1.292
H12	-1.208	0.492	1.388
H13	-2.184	0.946	-0.027

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5271	1.5379	1.1009	1.1029	2.4098	2.4705	3.2444	2.4902	2.1775	2.1640	2.1677	2.1734
C2	1.5271		2.5558	2.1596	2.1400	1.4434	3.1114	1.9716	2.6305	1.1055	1.1067	2.7522	3.4947
C3	1.5379	2.5558		2.1647	2.1740	2.9533	1.4212	3.7590	1.9231	3.5122	2.7906	1.1124	1.1005
H4	1.1009	2.1596	2.1647		1.7782	2.6558	2.6747	3.5791	2.7101	2.5125	3.0743	3.0765	2.5425
H5	1.1029	2.1400	2.1740	1.7782		3.3517	3.3985	4.0756	3.5393	2.4560	2.4856	2.5352	2.4507
O6	2.4098	1.4434	2.9533	2.6558	3.3517		2.7998	0.9723	1.9651	2.0994	2.1020	3.2739	3.9810
O7	2.4705	3.1114	1.4212	2.6747	3.3985	2.7998		3.5889	0.9789	4.1083	3.4975	2.1029	2.0290
H8	3.2444	1.9716	3.7590	3.5791	4.0756	0.9723	3.5889		2.6854	2.4071	2.2760	3.8703	4.8293
H9	2.4902	2.6305	1.9231	2.7101	3.5393	1.9651	0.9789	2.6854		3.6165	3.0622	2.4286	2.8086
H10	2.1775	1.1055	3.5122	2.5125	2.4560	2.0994	4.1083	2.4071	3.6165		1.7881	3.7599	4.3278
H11	2.1640	1.1067	2.7906	3.0743	2.4856	2.1020	3.4975	2.2760	3.0622	1.7881		2.5243	3.7483
H12	2.1677	2.7522	1.1124	3.0765	2.5352	3.2739	2.1029	3.8703	2.4286	3.7599	2.5243		1.7778
H13	2.1734	3.4947	1.1005	2.5425	2.4507	3.9810	2.0290	4.8293	2.8086	4.3278	3.7483	1.7778

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	110.229	C1	C2	H10	110.313
C1	C2	H11	109.341	C1	C3	O7	114.610
C1	C3	H12	108.802	C1	C3	H13	109.765
C2	C1	C3	115.193	C2	C1	H4	109.139
C2	C1	H5	107.242	C2	O6	H8	108.754
C3	C1	H4	108.400	C3	C1	H5	109.429
C3	O7	H9	104.675	H4	C1	H5	107.154
O6	C2	H10	109.367	O6	C2	H11	110.369
O7	C3	H12	111.765	O7	C3	H13	105.075
H10	C2	H11	107.173	H12	C3	H13	106.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	-0.057
3	C	-0.029
4	H	0.165
5	H	0.140
6	O	-0.609
7	O	-0.623
8	H	0.397
9	H	0.407
10	H	0.137
11	H	0.131
12	H	0.106
13	H	0.143

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

	x	y	z	Total
	2.969	1.277	1.313	3.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.577	-4.376	1.633
y	-4.376	-30.084	-1.597
z	1.633	-1.597	-31.449

Traceless
	x	y	z
x	0.189	-4.376	1.633
y	-4.376	0.929	-1.597
z	1.633	-1.597	-1.118

Polar
3z²-r²	-2.236
x²-y²	-0.494
xy	-4.376
xz	1.633
yz	-1.597

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

	x	y	z
x	6.675	-0.174	0.159
y	-0.174	6.284	0.031
z	0.159	0.031	5.389

<r²> (average value of r²) Å²

<r²>	129.394
(<r²>)^1/2	11.375

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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