CCCBDB calculation results Page

using model chemistry: HF/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 HF/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-268.071050
Energy at 298.15K	-268.081280
HF Energy	-268.071050
Nuclear repulsion energy	195.486007

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4172	3791	62.66
2	A	4134	3757	127.26
3	A	3229	2934	63.63
4	A	3219	2925	65.53
5	A	3185	2894	79.32
6	A	3169	2880	18.46
7	A	3147	2859	63.22
8	A	3127	2841	60.81
9	A	1654	1503	2.25
10	A	1642	1492	1.30
11	A	1597	1451	18.50
12	A	1584	1439	16.37
13	A	1577	1433	60.62
14	A	1516	1377	5.70
15	A	1498	1361	4.57
16	A	1420	1290	28.21
17	A	1386	1259	10.55
18	A	1331	1209	5.57
19	A	1295	1176	116.16
20	A	1236	1123	28.25
21	A	1198	1088	82.71
22	A	1184	1076	57.15
23	A	1035	940	2.69
24	A	995	904	7.28
25	A	981	891	12.46
26	A	867	788	8.75
27	A	546	496	31.56
28	A	519	471	143.83
29	A	416	378	9.29
30	A	348	316	37.23
31	A	296	269	85.47
32	A	195	177	3.27
33	A	120	109	1.56

Unscaled Zero Point Vibrational Energy (zpe) 26907.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 24447.7 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 HF/TZVP

A	B	C
0.26383	0.12877	0.09533

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.999	-0.364
C2	1.292	0.467	0.176
C3	-1.252	0.408	0.317
H4	-0.077	0.780	-1.423
H5	-0.026	2.079	-0.250
O6	1.365	-0.923	-0.078
O7	-1.569	-0.883	-0.139
H8	2.160	-1.282	0.276
H9	-0.791	-1.415	-0.101
H10	2.128	0.980	-0.290
H11	1.348	0.643	1.247
H12	-1.104	0.398	1.395
H13	-2.120	1.020	0.115

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5169	1.5247	1.0832	1.0862	2.3882	2.4458	3.2215	2.5475	2.1516	2.1442	2.1499	2.1514
C2	1.5169		2.5486	2.1278	2.1255	1.4157	3.1786	1.9559	2.8211	1.0857	1.0865	2.6887	3.4565
C3	1.5247	2.5486		2.1324	2.1492	2.9629	1.4044	3.8080	1.9262	3.4814	2.7715	1.0882	1.0808
H4	1.0832	2.1278	2.1324		1.7509	2.6057	2.5765	3.4849	2.6606	2.4865	3.0291	3.0233	2.5688
H5	1.0862	2.1255	2.1492	1.7509		3.3141	3.3412	4.0447	3.5806	2.4191	2.4885	2.5873	2.3745
O6	2.3882	1.4157	2.9629	2.6057	3.3141		2.9350	0.9414	2.2117	2.0609	2.0518	3.1642	3.9950
O7	2.4458	3.1786	1.4044	2.5765	3.3412	2.9350		3.7731	0.9437	4.1418	3.5715	2.0514	1.9970
H8	3.2215	1.9559	3.8080	3.4849	4.0447	0.9414	3.7731		2.9779	2.3320	2.3041	3.8376	4.8624
H9	2.5475	2.8211	1.9262	2.6606	3.5806	2.2117	0.9437	2.9779		3.7803	3.2601	2.3712	2.7828
H10	2.1516	1.0857	3.4814	2.4865	2.4191	2.0609	4.1418	2.3320	3.7803		1.7561	3.6907	4.2671
H11	2.1442	1.0865	2.7715	3.0291	2.4885	2.0518	3.5715	2.3041	3.2601	1.7561		2.4685	3.6669
H12	2.1499	2.6887	1.0882	3.0233	2.5873	3.1642	2.0514	3.8376	2.3712	3.6907	2.4685		1.7478
H13	2.1514	3.4565	1.0808	2.5688	2.3745	3.9950	1.9970	4.8624	2.7828	4.2671	3.6669	1.7478

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	108.997	C1	C2	H10	110.427
C1	C2	H11	109.790	C1	C3	O7	113.163
C1	C3	H12	109.597	C1	C3	H13	110.152
C2	C1	C3	113.833	C2	C1	H4	108.687
C2	C1	H5	108.345	C2	O6	H8	110.540
C3	C1	H4	108.512	C3	C1	H5	109.662
C3	O7	H9	108.649	H4	C1	H5	107.622
O6	C2	H10	110.256	O6	C2	H11	109.470
O7	C3	H12	110.131	O7	C3	H13	106.216
H10	C2	H11	107.885	H12	C3	H13	107.382

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.145
2	C	0.012
3	C	0.055
4	H	0.087
5	H	0.074
6	O	-0.475
7	O	-0.441
8	H	0.284
9	H	0.295
10	H	0.070
11	H	0.063
12	H	0.041
13	H	0.080

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

	x	y	z	Total
	3.276	1.590	1.183	3.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.881	-4.495	0.691
y	-4.495	-30.496	-1.155
z	0.691	-1.155	-31.965

Traceless
	x	y	z
x	0.349	-4.495	0.691
y	-4.495	0.927	-1.155
z	0.691	-1.155	-1.276

Polar
3z²-r²	-2.553
x²-y²	-0.385
xy	-4.495
xz	0.691
yz	-1.155

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

	x	y	z
x	6.483	-0.140	0.051
y	-0.140	6.216	0.041
z	0.051	0.041	5.571

<r²> (average value of r²) Å²

<r²>	129.489
(<r²>)^1/2	11.379

	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: HF/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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