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/6-31G*

	hartrees
Energy at 0K	-269.476600
Energy at 298.15K	-269.486722
HF Energy	-269.476600
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3667	31.11
2	A	3787	3592	125.72
3	A	3135	2973	32.11
4	A	3113	2953	57.26
5	A	3082	2923	36.03
6	A	3063	2905	47.90
7	A	3021	2866	62.86
8	A	2978	2825	81.60
9	A	1568	1488	3.14
10	A	1552	1472	0.95
11	A	1511	1433	36.96
12	A	1500	1422	76.14
13	A	1485	1409	9.61
14	A	1424	1351	1.62
15	A	1400	1328	0.14
16	A	1336	1267	35.86
17	A	1312	1244	5.44
18	A	1256	1192	15.36
19	A	1230	1167	60.50
20	A	1160	1100	21.45
21	A	1143	1085	102.05
22	A	1123	1065	38.12
23	A	990	939	1.70
24	A	936	888	6.28
25	A	932	884	8.88
26	A	841	797	6.02
27	A	565	536	169.83
28	A	524	497	3.56
29	A	398	377	4.11
30	A	346	328	15.79
31	A	281	267	82.98
32	A	235	223	2.36
33	A	118	112	0.78

Unscaled Zero Point Vibrational Energy (zpe) 25605.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 24287.1 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/6-31G*

A	B	C
0.25741	0.13263	0.09671

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	1.032	-0.348
C2	1.281	0.474	0.184
C3	-1.270	0.399	0.293
H4	-0.080	0.884	-1.433
H5	-0.037	2.113	-0.161
O6	1.334	-0.924	-0.102
O7	-1.503	-0.925	-0.130
H8	2.104	-1.301	0.337
H9	-0.649	-1.376	-0.053
H10	2.135	0.982	-0.286
H11	1.343	0.639	1.270
H12	-1.179	0.455	1.393
H13	-2.162	0.969	0.016

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5223	1.5315	1.0958	1.0976	2.3980	2.4585	3.2361	2.5028	2.1678	2.1589	2.1630	2.1625
C2	1.5223		2.5546	2.1528	2.1319	1.4281	3.1321	1.9623	2.6836	1.0989	1.1005	2.7409	3.4830
C3	1.5315	2.5546		2.1523	2.1601	2.9476	1.4098	3.7786	1.9121	3.5026	2.7997	1.1045	1.0946
H4	1.0958	2.1528	2.1523		1.7688	2.6531	2.6456	3.5606	2.7082	2.4959	3.0642	3.0620	2.5382
H5	1.0976	2.1319	2.1601	1.7688		3.3331	3.3741	4.0609	3.5440	2.4520	2.4750	2.5434	2.4202
O6	2.3980	1.4281	2.9476	2.6531	3.3331		2.8375	0.9637	2.0340	2.0757	2.0808	3.2330	3.9777
O7	2.4585	3.1321	1.4098	2.6456	3.3741	2.8375		3.6573	0.9693	4.1108	3.5369	2.0808	2.0109
H8	3.2361	1.9623	3.7786	3.5606	4.0609	0.9637	3.6573		2.7816	2.3665	2.2838	3.8700	4.8436
H9	2.5028	2.6836	1.9121	2.7082	3.5440	2.0340	0.9693	2.7816		3.6552	3.1271	2.3926	2.7918
H10	2.1678	1.0989	3.5026	2.4959	2.4520	2.0757	4.1108	2.3665	3.6552		1.7793	3.7516	4.3077
H11	2.1589	1.1005	2.7997	3.0642	2.4750	2.0808	3.5369	2.2838	3.1271	1.7793		2.5312	3.7373
H12	2.1630	2.7409	1.1045	3.0620	2.5434	3.2330	2.0808	3.8700	2.3926	3.7516	2.5312		1.7685
H13	2.1625	3.4830	1.0946	2.5382	2.4202	3.9777	2.0109	4.8436	2.7918	4.3077	3.7373	1.7685

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	108.693	C1	C2	H10	110.549
C1	C2	H11	109.751	C1	C3	O7	113.338
C1	C3	H12	109.211	C1	C3	H13	109.741
C2	C1	C3	113.550	C2	C1	H4	109.544
C2	C1	H5	107.824	C2	O6	H8	108.700
C3	C1	H4	108.874	C3	C1	H5	109.384
C3	O7	H9	105.475	H4	C1	H5	107.490
O6	C2	H10	109.766	O6	C2	H11	110.082
O7	C3	H12	111.121	O7	C3	H13	106.139
H10	C2	H11	107.994	H12	C3	H13	107.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	C	-0.071
3	C	-0.044
4	H	0.184
5	H	0.158
6	O	-0.649
7	O	-0.657
8	H	0.420
9	H	0.431
10	H	0.154
11	H	0.144
12	H	0.122
13	H	0.161

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

	x	y	z	Total
	3.161	1.317	1.278	3.655
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.288	-4.536	1.313
y	-4.536	-29.839	-1.446
z	1.313	-1.446	-31.420

Traceless
	x	y	z
x	0.342	-4.536	1.313
y	-4.536	1.015	-1.446
z	1.313	-1.446	-1.357

Polar
3z²-r²	-2.714
x²-y²	-0.449
xy	-4.536
xz	1.313
yz	-1.446

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

	x	y	z
x	6.331	-0.187	0.125
y	-0.187	5.967	0.041
z	0.125	0.041	5.240

<r²> (average value of r²) Å²

<r²>	127.904
(<r²>)^1/2	11.309

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-269.476599
Energy at 298.15K	-269.486722
HF Energy	-269.476599
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3667	31.17
2	A	3788	3593	126.25
3	A	3134	2973	32.11
4	A	3112	2952	57.50
5	A	3082	2923	36.01
6	A	3062	2905	47.83
7	A	3021	2865	62.77
8	A	2976	2823	82.05
9	A	1568	1488	3.14
10	A	1552	1472	0.99
11	A	1512	1434	39.59
12	A	1500	1423	74.71
13	A	1485	1409	8.82
14	A	1425	1352	1.64
15	A	1400	1328	0.14
16	A	1336	1267	35.58
17	A	1312	1244	5.52
18	A	1257	1192	15.06
19	A	1230	1167	61.64
20	A	1160	1100	22.13
21	A	1144	1085	99.32
22	A	1123	1065	39.44
23	A	991	940	1.67
24	A	936	888	6.37
25	A	932	884	8.78
26	A	841	798	5.99
27	A	565	536	169.57
28	A	524	497	3.55
29	A	398	377	4.12
30	A	346	329	15.38
31	A	280	266	83.28
32	A	237	225	2.47
33	A	117	111	0.79

Unscaled Zero Point Vibrational Energy (zpe) 25606.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 24287.5 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/6-31G*

A	B	C
0.25740	0.13266	0.09671

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	0.994	-0.362
C2	1.305	0.470	0.174
C3	-1.273	0.402	0.312
H4	-0.087	0.792	-1.438
H5	-0.025	2.083	-0.235
O6	1.419	-0.927	-0.083
O7	-1.617	-0.889	-0.136
H8	2.241	-1.251	0.302
H9	-0.802	-1.407	-0.075
H10	2.144	0.998	-0.302
H11	1.367	0.661	1.258
H12	-1.139	0.429	1.409
H13	-2.146	1.023	0.088

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5276	1.5361	1.0963	1.0969	2.4197	2.4754	3.2588	2.5395	2.1712	2.1621	2.1666	2.1670
C2	1.5276		2.5829	2.1538	2.1305	1.4252	3.2378	1.9635	2.8329	1.0995	1.1017	2.7388	3.4960
C3	1.5361	2.5829		2.1497	2.1641	3.0285	1.4095	3.8838	1.9097	3.5229	2.8168	1.1055	1.0942
H4	1.0963	2.1538	2.1497		1.7660	2.6562	2.6193	3.5522	2.6839	2.5121	3.0652	3.0566	2.5727
H5	1.0969	2.1305	2.1641	1.7660		3.3422	3.3734	4.0672	3.5796	2.4268	2.4878	2.5846	2.3928
O6	2.4197	1.4252	3.0285	2.6562	3.3422		3.0369	0.9638	2.2721	2.0682	2.0789	3.2575	4.0669
O7	2.4754	3.2378	1.4095	2.6193	3.3734	3.0369		3.8997	0.9682	4.2114	3.6405	2.0868	1.9965
H8	3.2588	1.9635	3.8838	3.5522	4.0672	0.9638	3.8997		3.0698	2.3304	2.3093	3.9339	4.9459
H9	2.5395	2.8329	1.9097	2.6839	3.5796	2.2721	0.9682	3.0698		3.8097	3.2801	2.3853	2.7821
H10	2.1712	1.0995	3.5229	2.5121	2.4268	2.0682	4.2114	2.3304	3.8097		1.7741	3.7458	4.3078
H11	2.1621	1.1017	2.8168	3.0652	2.4878	2.0789	3.6405	2.3093	3.2801	1.7741		2.5219	3.7206
H12	2.1666	2.7388	1.1055	3.0566	2.5846	3.2575	2.0868	3.9339	2.3853	3.7458	2.5219		1.7643
H13	2.1670	3.4960	1.0942	2.5727	2.3928	4.0669	1.9965	4.9459	2.7821	4.3078	3.7206	1.7643

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	110.016	C1	C2	H10	110.411
C1	C2	H11	109.571	C1	C3	O7	114.289
C1	C3	H12	109.115	C1	C3	H13	109.806
C2	C1	C3	114.932	C2	C1	H4	109.236
C2	C1	H5	107.400	C2	O6	H8	109.016
C3	C1	H4	108.334	C3	C1	H5	109.421
C3	O7	H9	105.356	H4	C1	H5	107.260
O6	C2	H10	109.331	O6	C2	H11	110.062
O7	C3	H12	111.568	O7	C3	H13	105.073
H10	C2	H11	107.411	H12	C3	H13	106.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.353
2	C	-0.071
3	C	-0.044
4	H	0.184
5	H	0.158
6	O	-0.649
7	O	-0.657
8	H	0.420
9	H	0.431
10	H	0.154
11	H	0.144
12	H	0.122
13	H	0.161

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

	x	y	z	Total
	3.161	1.319	1.276	3.655
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.283	-4.542	1.321
y	-4.542	-29.844	-1.445
z	1.321	-1.445	-31.424

Traceless
	x	y	z
x	0.351	-4.542	1.321
y	-4.542	1.009	-1.445
z	1.321	-1.445	-1.360

Polar
3z²-r²	-2.720
x²-y²	-0.439
xy	-4.542
xz	1.321
yz	-1.445

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

	x	y	z
x	6.332	-0.187	0.125
y	-0.187	5.967	0.041
z	0.125	0.041	5.240

<r²> (average value of r²) Å²

<r²>	127.896
(<r²>)^1/2	11.309

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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