CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-268.088325
Energy at 298.15K	-268.098485
HF Energy	-268.088325
Nuclear repulsion energy	195.453907

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4185	3793	64.98
2	A	4152	3763	119.41
3	A	3215	2914	63.90
4	A	3208	2907	67.44
5	A	3174	2877	80.90
6	A	3159	2864	15.39
7	A	3138	2844	62.88
8	A	3116	2825	59.45
9	A	1652	1497	1.89
10	A	1639	1486	1.22
11	A	1593	1444	11.82
12	A	1582	1434	12.91
13	A	1571	1424	66.96
14	A	1512	1371	5.90
15	A	1495	1355	6.64
16	A	1417	1285	28.61
17	A	1385	1255	10.02
18	A	1327	1203	6.15
19	A	1296	1174	105.33
20	A	1233	1118	27.98
21	A	1201	1089	91.83
22	A	1186	1075	55.97
23	A	1035	939	3.27
24	A	992	899	9.55
25	A	981	889	9.05
26	A	865	784	7.31
27	A	542	491	9.39
28	A	490	444	146.88
29	A	412	373	9.11
30	A	346	314	25.30
31	A	289	262	81.20
32	A	190	172	3.18
33	A	113	103	1.31

Unscaled Zero Point Vibrational Energy (zpe) 26845.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 24332.5 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/Def2TZVPP

A	B	C
0.26507	0.12788	0.09496

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.032	0.995	-0.348
C2	1.303	0.470	0.165
C3	-1.277	0.397	0.306
H4	-0.092	0.855	-1.422
H5	-0.037	2.064	-0.162
O6	1.426	-0.919	-0.080
O7	-1.604	-0.891	-0.133
H8	2.206	-1.251	0.321
H9	-0.826	-1.421	-0.125
H10	2.121	0.980	-0.331
H11	1.393	0.655	1.231
H12	-1.170	0.413	1.390
H13	-2.135	1.011	0.065

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5229	1.5288	1.0841	1.0857	2.4200	2.4644	3.2403	2.5524	2.1526	2.1534	2.1576	2.1437
C2	1.5229		2.5852	2.1475	2.1081	1.4154	3.2233	1.9503	2.8621	1.0840	1.0855	2.7602	3.4816
C3	1.5288	2.5852		2.1449	2.1296	3.0312	1.4000	3.8542	1.9221	3.5063	2.8372	1.0889	1.0816
H4	1.0841	2.1475	2.1449		1.7468	2.6929	2.6447	3.5716	2.7205	2.4705	3.0463	3.0433	2.5313
H5	1.0857	2.1081	2.1296	1.7468		3.3233	3.3448	4.0323	3.5731	2.4212	2.4436	2.5333	2.3583
O6	2.4200	1.4154	3.0312	2.6929	3.3233		3.0300	0.9382	2.3077	2.0374	2.0478	3.2665	4.0524
O7	2.4644	3.2233	1.4000	2.6447	3.3448	3.0300		3.8538	0.9407	4.1729	3.6369	2.0514	1.9845
H8	3.2403	1.9503	3.8542	3.5716	4.0323	0.9382	3.8538		3.0697	2.3261	2.2634	3.9130	4.9019
H9	2.5524	2.8621	1.9221	2.7205	3.5731	2.3077	0.9407	3.0697		3.8068	3.3267	2.4027	2.7676
H10	2.1526	1.0840	3.5063	2.4705	2.4212	2.0374	4.1729	2.3261	3.8068		1.7535	3.7567	4.2745
H11	2.1534	1.0855	2.8372	3.0463	2.4436	2.0478	3.6369	2.2634	3.3267	1.7535		2.5789	3.7323
H12	2.1576	2.7602	1.0889	3.0433	2.5333	3.2665	2.0514	3.9130	2.4027	3.7567	2.5789		1.7447
H13	2.1437	3.4816	1.0816	2.5313	2.3583	4.0524	1.9845	4.9019	2.7676	4.2745	3.7323	1.7447

picture of 1,3-Propanediol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	110.840	C1	C2	H10	110.195
C1	C2	H11	110.162	C1	C3	O7	114.516
C1	C3	H12	109.881	C1	C3	H13	109.218
C2	C1	C3	115.805	C2	C1	H4	109.772
C2	C1	H5	106.629	C2	O6	H8	110.270
C3	C1	H4	109.160	C3	C1	H5	107.879
C3	O7	H9	108.820	H4	C1	H5	107.229
O6	C2	H10	108.485	O6	C2	H11	109.227
O7	C3	H12	110.395	O7	C3	H13	105.482
H10	C2	H11	107.861	H12	C3	H13	106.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	0.122
3	C	0.187
4	H	0.049
5	H	0.029
6	O	-0.432
7	O	-0.446
8	H	0.197
9	H	0.224
10	H	0.049
11	H	0.039
12	H	0.014
13	H	0.041

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

	x	y	z	Total
	3.043	1.449	1.115	3.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.775	-4.271	0.754
y	-4.271	-30.435	-1.117
z	0.754	-1.117	-31.883

Traceless
	x	y	z
x	0.384	-4.271	0.754
y	-4.271	0.894	-1.117
z	0.754	-1.117	-1.278

Polar
3z²-r²	-2.556
x²-y²	-0.340
xy	-4.271
xz	0.754
yz	-1.117

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

	x	y	z
x	6.818	-0.123	0.047
y	-0.123	6.486	0.036
z	0.047	0.036	5.777

<r²> (average value of r²) Å²

<r²>	129.775
(<r²>)^1/2	11.392

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-268.088325
Energy at 298.15K	-268.098486
HF Energy	-268.088325
Nuclear repulsion energy	195.450570

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4185	3793	64.98
2	A	4152	3763	119.41
3	A	3215	2914	63.92
4	A	3207	2907	67.56
5	A	3174	2877	80.86
6	A	3159	2863	15.24
7	A	3138	2844	62.70
8	A	3116	2824	59.67
9	A	1652	1497	1.88
10	A	1639	1486	1.23
11	A	1593	1444	11.84
12	A	1582	1434	12.97
13	A	1571	1424	66.93
14	A	1513	1371	5.91
15	A	1495	1355	6.62
16	A	1417	1285	28.63
17	A	1385	1255	9.99
18	A	1328	1203	6.18
19	A	1296	1174	105.22
20	A	1233	1118	28.11
21	A	1201	1089	91.20
22	A	1186	1075	56.55
23	A	1035	939	3.26
24	A	992	899	9.50
25	A	981	889	9.09
26	A	865	784	7.32
27	A	542	491	9.51
28	A	491	445	146.82
29	A	412	373	9.09
30	A	346	314	25.51
31	A	289	262	80.92
32	A	190	172	3.16
33	A	113	103	1.30

Unscaled Zero Point Vibrational Energy (zpe) 26845.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 24332.7 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/Def2TZVPP

A	B	C
0.26506	0.12787	0.09495

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	0.967	-0.357
C2	1.316	0.468	0.167
C3	-1.289	0.399	0.309
H4	-0.090	0.773	-1.423
H5	-0.032	2.044	-0.224
O6	1.498	-0.913	-0.075
O7	-1.681	-0.871	-0.133
H8	2.318	-1.202	0.280
H9	-0.937	-1.444	-0.093
H10	2.127	1.006	-0.313
H11	1.389	0.654	1.236
H12	-1.165	0.406	1.392
H13	-2.133	1.037	0.086

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5281	1.5337	1.0851	1.0855	2.4385	2.4806	3.2590	2.5893	2.1571	2.1554	2.1591	2.1508
C2	1.5281		2.6100	2.1446	2.1109	1.4131	3.2961	1.9505	2.9662	1.0850	1.0868	2.7677	3.4970
C3	1.5337	2.6100		2.1393	2.1378	3.1044	1.4002	3.9467	1.9189	3.5246	2.8452	1.0902	1.0816
H4	1.0851	2.1446	2.1393		1.7484	2.6798	2.6261	3.5495	2.7202	2.4899	3.0444	3.0353	2.5533
H5	1.0855	2.1109	2.1378	1.7484		3.3326	3.3500	4.0391	3.6058	2.3973	2.4659	2.5642	2.3502
O6	2.4385	1.4131	3.1044	2.6798	3.3326		3.1802	0.9389	2.4927	2.0325	2.0454	3.3145	4.1251
O7	2.4806	3.2961	1.4002	2.6261	3.3500	3.1802		4.0341	0.9401	4.2487	3.6907	2.0551	1.9730
H8	3.2590	1.9505	3.9467	3.5495	4.0391	0.9389	4.0341		3.2854	2.2938	2.2852	3.9947	4.9867
H9	2.5893	2.9662	1.9189	2.7202	3.6058	2.4927	0.9401	3.2854		3.9286	3.4025	2.3840	2.7604
H10	2.1571	1.0850	3.5246	2.4899	2.3973	2.0325	4.2487	2.2938	3.9286		1.7512	3.7553	4.2786
H11	2.1554	1.0868	2.8452	3.0444	2.4659	2.0454	3.6907	2.2852	3.4025	1.7512		2.5705	3.7248
H12	2.1591	2.7677	1.0902	3.0353	2.5642	3.3145	2.0551	3.9947	2.3840	3.7553	2.5705		1.7442
H13	2.1508	3.4970	1.0816	2.5533	2.3502	4.1251	1.9730	4.9867	2.7604	4.2786	3.7248	1.7442

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	111.951	C1	C2	H10	110.123
C1	C2	H11	109.880	C1	C3	O7	115.373
C1	C3	H12	109.587	C1	C3	H13	109.431
C2	C1	C3	116.959	C2	C1	H4	109.132
C2	C1	H5	106.507	C2	O6	H8	110.420
C3	C1	H4	108.337	C3	C1	H5	108.195
C3	O7	H9	108.548	H4	C1	H5	107.318
O6	C2	H10	108.181	O6	C2	H11	109.106
O7	C3	H12	110.599	O7	C3	H13	104.569
H10	C2	H11	107.478	H12	C3	H13	106.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	0.122
3	C	0.187
4	H	0.049
5	H	0.029
6	O	-0.432
7	O	-0.446
8	H	0.197
9	H	0.224
10	H	0.049
11	H	0.039
12	H	0.014
13	H	0.041

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

	x	y	z	Total
	3.043	1.449	1.116	3.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.779	-4.270	0.757
y	-4.270	-30.435	-1.119
z	0.757	-1.119	-31.882

Traceless
	x	y	z
x	0.379	-4.270	0.757
y	-4.270	0.895	-1.119
z	0.757	-1.119	-1.275

Polar
3z²-r²	-2.550
x²-y²	-0.344
xy	-4.270
xz	0.757
yz	-1.119

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

	x	y	z
x	6.818	-0.123	0.047
y	-0.123	6.486	0.036
z	0.047	0.036	5.778

<r²> (average value of r²) Å²

<r²>	129.780
(<r²>)^1/2	11.392

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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