CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-269.262654
Energy at 298.15K	-269.272726
HF Energy	-269.016140
Nuclear repulsion energy	194.819391

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3592	22.34
2	A	3720	3531	122.26
3	A	3135	2975	34.10
4	A	3125	2966	52.12
5	A	3083	2927	57.48
6	A	3073	2917	24.16
7	A	3036	2882	57.49
8	A	2997	2845	73.77
9	A	1575	1495	2.19
10	A	1561	1482	0.20
11	A	1516	1439	20.43
12	A	1499	1423	87.26
13	A	1485	1409	9.63
14	A	1429	1357	1.65
15	A	1412	1340	0.11
16	A	1335	1267	30.58
17	A	1306	1240	2.56
18	A	1249	1185	17.27
19	A	1223	1161	53.76
20	A	1160	1101	28.27
21	A	1119	1062	62.46
22	A	1107	1050	67.66
23	A	980	930	1.64
24	A	935	887	1.65
25	A	927	880	15.49
26	A	837	794	8.38
27	A	565	536	169.60
28	A	516	489	2.70
29	A	393	373	4.26
30	A	340	322	20.86
31	A	289	274	74.13
32	A	221	210	2.56
33	A	111	105	0.80

Unscaled Zero Point Vibrational Energy (zpe) 25520.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 24224.0 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 B2PLYP/6-31G*

A	B	C
0.25563	0.13235	0.09631

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.029	-0.361
C2	1.284	0.467	0.183
C3	-1.242	0.415	0.312
H4	-0.070	0.806	-1.435
H5	-0.014	2.123	-0.244
O6	1.288	-0.938	-0.089
O7	-1.504	-0.904	-0.140
H8	2.089	-1.325	0.292
H9	-0.665	-1.385	-0.062
H10	2.150	0.966	-0.285
H11	1.337	0.646	1.271
H12	-1.102	0.431	1.408
H13	-2.142	1.001	0.086

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5177	1.5265	1.0981	1.1008	2.3759	2.4482	3.2251	2.5176	2.1690	2.1547	2.1600	2.1718
C2	1.5177		2.5295	2.1365	2.1470	1.4309	3.1231	1.9675	2.6998	1.1034	1.1038	2.6822	3.4687
C3	1.5265	2.5295		2.1398	2.1759	2.8965	1.4181	3.7579	1.9269	3.4875	2.7609	1.1058	1.0978
H4	1.0981	2.1365	2.1398		1.7771	2.5879	2.5801	3.4903	2.6541	2.5050	3.0538	3.0483	2.5780
H5	1.1008	2.1470	2.1759	1.7771		3.3302	3.3752	4.0743	3.5732	2.4542	2.5103	2.6029	2.4282
O6	2.3759	1.4309	2.8965	2.5879	3.3302		2.7924	0.9675	2.0036	2.0992	2.0874	3.1346	3.9439
O7	2.4482	3.1231	1.4181	2.5801	3.3752	2.7924		3.6431	0.9706	4.1067	3.5298	2.0837	2.0213
H8	3.2251	1.9675	3.7579	3.4903	4.0743	0.9675	3.6431		2.7771	2.3632	2.3253	3.8094	4.8327
H9	2.5176	2.6998	1.9269	2.6541	3.5732	2.0036	0.9706	2.7771		3.6745	3.1474	2.3773	2.8104
H10	2.1690	1.1034	3.4875	2.5050	2.4542	2.0992	4.1067	2.3632	3.6745		1.7841	3.7046	4.3080
H11	2.1547	1.1038	2.7609	3.0538	2.5103	2.0874	3.5298	2.3253	3.1474	1.7841		2.4517	3.6924
H12	2.1600	2.6822	1.1058	3.0483	2.6029	3.1346	2.0837	3.8094	2.3773	3.7046	2.4517		1.7769
H13	2.1718	3.4687	1.0978	2.5780	2.4282	3.9439	2.0213	4.8327	2.8104	4.3080	3.6924	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	107.332	C1	C2	H10	110.691
C1	C2	H11	109.544	C1	C3	O7	112.442
C1	C3	H12	109.237	C1	C3	H13	110.636
C2	C1	C3	112.385	C2	C1	H4	108.453
C2	C1	H5	109.120	C2	O6	H8	108.700
C3	C1	H4	108.122	C3	C1	H5	110.786
C3	O7	H9	106.023	H4	C1	H5	107.840
O6	C2	H10	111.196	O6	C2	H11	110.219
O7	C3	H12	110.685	O7	C3	H13	106.217
H10	C2	H11	107.863	H12	C3	H13	107.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	C	-0.026
3	C	0.001
4	H	0.174
5	H	0.146
6	O	-0.686
7	O	-0.697
8	H	0.422
9	H	0.443
10	H	0.145
11	H	0.137
12	H	0.116
13	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.327	-0.205	0.136
y	-0.205	6.009	0.043
z	0.136	0.043	5.165

<r²> (average value of r²) Å²

<r²>	128.498
(<r²>)^1/2	11.336

	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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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