CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-269.273261
Energy at 298.15K	-269.283340
Nuclear repulsion energy	195.646170

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3637	27.32
2	A	3723	3541	143.34
3	A	3128	2974	31.58
4	A	3109	2956	55.25
5	A	3076	2925	38.02
6	A	3058	2908	42.13
7	A	3018	2870	61.40
8	A	2972	2827	81.45
9	A	1552	1476	2.76
10	A	1539	1463	1.26
11	A	1500	1426	99.38
12	A	1488	1415	17.06
13	A	1472	1400	4.91
14	A	1419	1349	2.06
15	A	1394	1326	0.14
16	A	1327	1262	33.64
17	A	1301	1237	2.90
18	A	1244	1183	12.56
19	A	1219	1160	63.41
20	A	1150	1094	35.51
21	A	1137	1081	72.77
22	A	1120	1065	53.27
23	A	988	939	1.26
24	A	925	880	11.97
25	A	924	879	2.00
26	A	842	801	6.72
27	A	575	547	166.67
28	A	511	486	2.71
29	A	394	374	4.20
30	A	341	324	19.68
31	A	290	276	73.15
32	A	226	215	2.36
33	A	110	105	0.54

Unscaled Zero Point Vibrational Energy (zpe) 25446.2 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 24199.3 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 HSEh1PBE/6-31G*

A	B	C
0.25727	0.13403	0.09736

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	1.027	-0.360
C2	1.276	0.465	0.184
C3	-1.239	0.410	0.310
H4	-0.071	0.805	-1.437
H5	-0.019	2.124	-0.240
O6	1.280	-0.932	-0.090
O7	-1.489	-0.903	-0.140
H8	2.079	-1.315	0.291
H9	-0.645	-1.374	-0.061
H10	2.145	0.966	-0.283
H11	1.327	0.640	1.276
H12	-1.099	0.426	1.410
H13	-2.145	0.992	0.081

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5140	1.5222	1.1010	1.1028	2.3661	2.4362	3.2118	2.4990	2.1673	2.1537	2.1588	2.1711
C2	1.5140		2.5193	2.1354	2.1465	1.4238	3.1026	1.9560	2.6711	1.1061	1.1066	2.6735	3.4634
C3	1.5222	2.5193		2.1386	2.1744	2.8818	1.4110	3.7396	1.9162	3.4806	2.7509	1.1085	1.1008
H4	1.1010	2.1354	2.1386		1.7819	2.5794	2.5712	3.4791	2.6398	2.5044	3.0562	3.0506	2.5774
H5	1.1028	2.1465	2.1744	1.7819		3.3231	3.3667	4.0630	3.5573	2.4545	2.5115	2.6025	2.4302
O6	2.3661	1.4238	2.8818	2.5794	3.3231		2.7691	0.9651	1.9751	2.0947	2.0832	3.1227	3.9317
O7	2.4362	3.1026	1.4110	2.5712	3.3667	2.7691		3.6170	0.9690	4.0894	3.5092	2.0785	2.0179
H8	3.2118	1.9560	3.7396	3.4791	4.0630	0.9651	3.6170		2.7471	2.3536	2.3150	3.7920	4.8174
H9	2.4990	2.6711	1.9162	2.6398	3.5573	1.9751	0.9690	2.7471		3.6483	3.1194	2.3676	2.8045
H10	2.1673	1.1061	3.4806	2.5044	2.4545	2.0947	4.0894	2.3536	3.6483		1.7901	3.6990	4.3060
H11	2.1537	1.1066	2.7509	3.0562	2.5115	2.0832	3.5092	2.3150	3.1194	1.7901		2.4389	3.6882
H12	2.1588	2.6735	1.1085	3.0506	2.6025	3.1227	2.0785	3.7920	2.3676	3.6990	2.4389		1.7832
H13	2.1711	3.4634	1.1008	2.5774	2.4302	3.9317	2.0179	4.8174	2.8045	4.3060	3.6882	1.7832

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	107.261	C1	C2	H10	110.657
C1	C2	H11	109.555	C1	C3	O7	112.257
C1	C3	H12	109.279	C1	C3	H13	110.702
C2	C1	C3	112.145	C2	C1	H4	108.459
C2	C1	H5	109.211	C2	O6	H8	108.400
C3	C1	H4	108.150	C3	C1	H5	110.840
C3	O7	H9	105.748	H4	C1	H5	107.911
O6	C2	H10	111.169	O6	C2	H11	110.200
O7	C3	H12	110.595	O7	C3	H13	106.251
H10	C2	H11	108.001	H12	C3	H13	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.087
3	C	-0.062
4	H	0.190
5	H	0.165
6	O	-0.641
7	O	-0.650
8	H	0.419
9	H	0.430
10	H	0.159
11	H	0.151
12	H	0.128
13	H	0.165

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

	x	y	z	Total
	3.131	1.290	1.264	3.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.301	-4.542	1.383
y	-4.542	-29.975	-1.463
z	1.383	-1.463	-31.508

Traceless
	x	y	z
x	0.440	-4.542	1.383
y	-4.542	0.930	-1.463
z	1.383	-1.463	-1.370

Polar
3z²-r²	-2.741
x²-y²	-0.326
xy	-4.542
xz	1.383
yz	-1.463

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

	x	y	z
x	6.412	-0.188	0.130
y	-0.188	6.026	0.036
z	0.130	0.036	5.242

<r²> (average value of r²) Å²

<r²>	127.287
(<r²>)^1/2	11.282

	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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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