CCCBDB calculation results Page

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-269.676424
Energy at 298.15K	-269.686393
HF Energy	-269.676424
Nuclear repulsion energy	194.234029

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3695	32.21
2	A	3743	3614	122.77
3	A	3075	2968	40.80
4	A	3073	2966	44.45
5	A	3034	2929	53.04
6	A	3021	2917	18.29
7	A	2989	2886	58.21
8	A	2955	2853	68.58
9	A	1525	1472	2.49
10	A	1512	1460	2.14
11	A	1467	1416	24.71
12	A	1455	1404	50.55
13	A	1450	1400	6.28
14	A	1395	1346	1.04
15	A	1383	1335	2.42
16	A	1309	1263	22.70
17	A	1280	1236	3.53
18	A	1230	1187	8.33
19	A	1198	1156	59.02
20	A	1137	1097	20.08
21	A	1081	1043	70.26
22	A	1071	1034	78.96
23	A	952	919	2.50
24	A	917	886	1.95
25	A	906	875	20.87
26	A	813	785	10.21
27	A	540	521	139.23
28	A	505	487	5.86
29	A	388	375	6.02
30	A	331	319	17.91
31	A	272	262	89.28
32	A	194	187	3.15
33	A	111	107	1.01

Unscaled Zero Point Vibrational Energy (zpe) 25068.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 24200.6 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 B3LYP/TZVP

A	B	C
0.25599	0.13003	0.09505

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.022	-0.360
C2	1.291	0.471	0.178
C3	-1.250	0.416	0.312
H4	-0.071	0.810	-1.432
H5	-0.017	2.112	-0.240
O6	1.329	-0.940	-0.083
O7	-1.542	-0.901	-0.139
H8	2.132	-1.321	0.288
H9	-0.725	-1.414	-0.080
H10	2.143	0.981	-0.294
H11	1.346	0.657	1.260
H12	-1.107	0.428	1.404
H13	-2.136	1.018	0.095

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5189	1.5284	1.0938	1.0959	2.3960	2.4641	3.2455	2.5523	2.1622	2.1491	2.1565	2.1660
C2	1.5189		2.5452	2.1353	2.1393	1.4358	3.1645	1.9829	2.7726	1.0987	1.0993	2.6942	3.4713
C3	1.5284	2.5452		2.1411	2.1674	2.9398	1.4225	3.8018	1.9437	3.4922	2.7743	1.1014	1.0926
H4	1.0938	2.1353	2.1411		1.7660	2.6152	2.6006	3.5141	2.6834	2.4947	3.0456	3.0430	2.5765
H5	1.0959	2.1393	2.1674	1.7660		3.3389	3.3781	4.0842	3.5995	2.4386	2.4948	2.5927	2.4075
O6	2.3960	1.4358	2.9398	2.6152	3.3389		2.8717	0.9633	2.1076	2.0973	2.0864	3.1648	3.9832
O7	2.4641	3.1645	1.4225	2.6006	3.3781	2.8717		3.7227	0.9669	4.1409	3.5677	2.0825	2.0220
H8	3.2455	1.9829	3.8018	3.5141	4.0842	0.9633	3.7227		2.8819	2.3747	2.3396	3.8468	4.8703
H9	2.5523	2.7726	1.9437	2.6834	3.5995	2.1076	0.9669	2.8819		3.7426	3.2209	2.3963	2.8169
H10	2.1622	1.0987	3.4922	2.4947	2.4386	2.0973	4.1409	2.3747	3.7426		1.7758	3.7082	4.2963
H11	2.1491	1.0993	2.7743	3.0456	2.4948	2.0864	3.5677	2.3396	3.2209	1.7758		2.4684	3.6894
H12	2.1565	2.6942	1.1014	3.0430	2.5927	3.1648	2.0825	3.8468	2.3963	3.7082	2.4684		1.7658
H13	2.1660	3.4713	1.0926	2.5765	2.4075	3.9832	2.0220	4.8703	2.8169	4.2963	3.6894	1.7658

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	108.342	C1	C2	H10	110.359
C1	C2	H11	109.294	C1	C3	O7	113.190
C1	C3	H12	109.092	C1	C3	H13	110.357
C2	C1	C3	113.287	C2	C1	H4	108.533
C2	C1	H5	108.725	C2	O6	H8	109.919
C3	C1	H4	108.339	C3	C1	H5	110.275
C3	O7	H9	107.340	H4	C1	H5	107.509
O6	C2	H10	110.988	O6	C2	H11	110.063
O7	C3	H12	110.556	O7	C3	H13	106.277
H10	C2	H11	107.784	H12	C3	H13	107.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.102
3	C	-0.066
4	H	0.126
5	H	0.110
6	O	-0.427
7	O	-0.383
8	H	0.276
9	H	0.278
10	H	0.115
11	H	0.109
12	H	0.080
13	H	0.120

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

	x	y	z	Total
	3.161	1.562	1.212	3.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.263	-4.559	1.091
y	-4.559	-30.939	-1.355
z	1.091	-1.355	-32.384

Traceless
	x	y	z
x	0.399	-4.559	1.091
y	-4.559	0.884	-1.355
z	1.091	-1.355	-1.283

Polar
3z²-r²	-2.566
x²-y²	-0.324
xy	-4.559
xz	1.091
yz	-1.355

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

	x	y	z
x	7.265	-0.104	0.075
y	-0.104	6.917	0.036
z	0.075	0.036	6.112

<r²> (average value of r²) Å²

<r²>	130.176
(<r²>)^1/2	11.409

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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