CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-269.308149
Energy at 298.15K	-269.318155
HF Energy	-269.308149
Nuclear repulsion energy	195.148295

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3724	42.53
2	A	3801	3629	148.61
3	A	3118	2977	30.13
4	A	3108	2967	45.01
5	A	3069	2931	58.22
6	A	3057	2919	8.34
7	A	3017	2881	61.93
8	A	2984	2849	73.88
9	A	1524	1455	2.71
10	A	1509	1441	3.23
11	A	1466	1400	35.75
12	A	1456	1390	55.60
13	A	1447	1382	5.12
14	A	1394	1331	1.34
15	A	1373	1311	0.95
16	A	1309	1250	23.44
17	A	1282	1224	5.80
18	A	1231	1175	5.68
19	A	1200	1146	77.16
20	A	1137	1086	31.42
21	A	1121	1070	62.98
22	A	1108	1058	86.35
23	A	977	933	2.22
24	A	915	874	3.73
25	A	914	873	10.39
26	A	833	795	8.01
27	A	549	524	152.82
28	A	506	483	3.91
29	A	390	373	5.58
30	A	334	318	23.16
31	A	284	271	85.24
32	A	206	196	2.00
33	A	105	101	0.97

Unscaled Zero Point Vibrational Energy (zpe) 25311.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 24167.2 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/6-31+G**

A	B	C
0.25755	0.13222	0.09643

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.026	-0.359
C2	1.283	0.468	0.180
C3	-1.241	0.413	0.311
H4	-0.070	0.812	-1.435
H5	-0.017	2.119	-0.235
O6	1.297	-0.935	-0.086
O7	-1.510	-0.900	-0.140
H8	2.094	-1.327	0.285
H9	-0.684	-1.399	-0.076
H10	2.145	0.967	-0.291
H11	1.337	0.644	1.268
H12	-1.100	0.420	1.408
H13	-2.139	1.003	0.090

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5147	1.5235	1.0985	1.1000	2.3761	2.4461	3.2261	2.5302	2.1648	2.1516	2.1587	2.1687
C2	1.5147		2.5278	2.1354	2.1420	1.4274	3.1261	1.9718	2.7235	1.1027	1.1034	2.6808	3.4650
C3	1.5235	2.5278		2.1403	2.1688	2.9008	1.4148	3.7615	1.9350	3.4837	2.7594	1.1053	1.0973
H4	1.0985	2.1354	2.1403		1.7758	2.5961	2.5847	3.4949	2.6663	2.4982	3.0525	3.0491	2.5776
H5	1.1000	2.1420	2.1688	1.7758		3.3274	3.3690	4.0739	3.5835	2.4504	2.5033	2.5989	2.4192
O6	2.3761	1.4274	2.9008	2.5961	3.3274		2.8072	0.9625	2.0343	2.0928	2.0802	3.1321	3.9487
O7	2.4461	3.1261	1.4148	2.5847	3.3690	2.8072		3.6535	0.9667	4.1072	3.5316	2.0754	2.0180
H8	3.2261	1.9718	3.7615	3.4949	4.0739	0.9625	3.6535		2.8021	2.3659	2.3289	3.8095	4.8359
H9	2.5302	2.7235	1.9350	2.6663	3.5835	2.0343	0.9667	2.8021		3.6944	3.1726	2.3841	2.8133
H10	2.1648	1.1027	3.4837	2.4982	2.4504	2.0928	4.1072	2.3659	3.6944		1.7861	3.7037	4.3016
H11	2.1516	1.1034	2.7594	3.0525	2.5033	2.0802	3.5316	2.3289	3.1726	1.7861		2.4512	3.6881
H12	2.1587	2.6808	1.1053	3.0491	2.5989	3.1321	2.0754	3.8095	2.3841	3.7037	2.4512		1.7769
H13	2.1687	3.4650	1.0973	2.5776	2.4192	3.9487	2.0180	4.8359	2.8133	4.3016	3.6881	1.7769

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	107.692	C1	C2	H10	110.614
C1	C2	H11	109.538	C1	C3	O7	112.658
C1	C3	H12	109.373	C1	C3	H13	110.627
C2	C1	C3	112.610	C2	C1	H4	108.554
C2	C1	H5	108.982	C2	O6	H8	109.661
C3	C1	H4	108.336	C3	C1	H5	110.477
C3	O7	H9	107.183	H4	C1	H5	107.745
O6	C2	H10	110.973	O6	C2	H11	109.901
O7	C3	H12	110.278	O7	C3	H13	106.204
H10	C2	H11	108.120	H12	C3	H13	107.546

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	C	-0.153
3	C	-0.124
4	H	0.194
5	H	0.166
6	O	-0.583
7	O	-0.519
8	H	0.370
9	H	0.388
10	H	0.150
11	H	0.147
12	H	0.129
13	H	0.154

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

	x	y	z	Total
	3.214	1.637	1.261	3.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.150	-4.763	1.173
y	-4.763	-30.857	-1.428
z	1.173	-1.428	-32.391

Traceless
	x	y	z
x	0.474	-4.763	1.173
y	-4.763	0.913	-1.428
z	1.173	-1.428	-1.388

Polar
3z²-r²	-2.775
x²-y²	-0.293
xy	-4.763
xz	1.173
yz	-1.428

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

	x	y	z
x	7.199	-0.057	0.024
y	-0.057	6.896	0.050
z	0.024	0.050	6.213

<r²> (average value of r²) Å²

<r²>	128.773
(<r²>)^1/2	11.348

	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/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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