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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-269.357937
Energy at 298.15K	-269.367736
HF Energy	-269.357937
Nuclear repulsion energy	193.822918

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3689	25.43
2	A	3618	3574	129.68
3	A	3010	2974	29.45
4	A	2996	2960	46.57
5	A	2966	2930	36.49
6	A	2947	2911	28.47
7	A	2913	2878	58.56
8	A	2868	2834	75.01
9	A	1466	1448	2.59
10	A	1453	1436	2.97
11	A	1415	1398	68.56
12	A	1401	1384	12.51
13	A	1393	1376	1.22
14	A	1339	1323	1.58
15	A	1326	1309	1.01
16	A	1262	1246	22.83
17	A	1239	1224	3.05
18	A	1185	1171	7.85
19	A	1160	1146	37.19
20	A	1093	1080	20.86
21	A	1058	1045	52.34
22	A	1043	1030	100.19
23	A	930	919	2.33
24	A	882	872	1.40
25	A	880	870	15.59
26	A	798	788	9.48
27	A	524	518	114.11
28	A	483	478	5.99
29	A	374	369	4.74
30	A	323	319	10.48
31	A	264	260	69.16
32	A	186	183	2.68
33	A	103	101	0.40

Unscaled Zero Point Vibrational Energy (zpe) 24314.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 24020.5 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 PBEPBE/Def2TZVPP

A	B	C
0.25436	0.12996	0.09493

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.032	1.021	-0.355
C2	1.289	0.481	0.183
C3	-1.277	0.405	0.297
H4	-0.082	0.866	-1.444
H5	-0.039	2.109	-0.181
O6	1.380	-0.931	-0.099
O7	-1.551	-0.925	-0.127
H8	2.164	-1.291	0.344
H9	-0.702	-1.401	-0.075
H10	2.138	1.008	-0.288
H11	1.344	0.657	1.273
H12	-1.173	0.459	1.401
H13	-2.165	0.998	0.031

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5253	1.5347	1.1011	1.1021	2.4228	2.4793	3.2643	2.5286	2.1707	2.1630	2.1689	2.1681
C2	1.5253		2.5697	2.1622	2.1320	1.4428	3.1847	1.9829	2.7518	1.1045	1.1056	2.7473	3.4959
C3	1.5347	2.5697		2.1622	2.1600	3.0003	1.4230	3.8361	1.9318	3.5166	2.8082	1.1101	1.1002
H4	1.1011	2.1622	2.1622		1.7733	2.6788	2.6649	3.5907	2.7203	2.5064	3.0759	3.0749	2.5567
H5	1.1021	2.1320	2.1600	1.7733		3.3559	3.3907	4.0850	3.5739	2.4413	2.4767	2.5520	2.4088
O6	2.4228	1.4428	3.0003	2.6788	3.3559		2.9316	0.9694	2.1343	2.0906	2.0988	3.2712	4.0379
O7	2.4793	3.1847	1.4230	2.6649	3.3907	2.9316		3.7625	0.9754	4.1680	3.5845	2.0966	2.0243
H8	3.2643	1.9829	3.8361	3.5907	4.0850	0.9694	3.7625		2.8977	2.3851	2.3085	3.9131	4.9064
H9	2.5286	2.7518	1.9318	2.7203	3.5739	2.1343	0.9754	2.8977		3.7299	3.1997	2.4209	2.8118
H10	2.1707	1.1045	3.5166	2.5064	2.4413	2.0906	4.1680	2.3851	3.7299		1.7863	3.7573	4.3147
H11	2.1630	1.1056	2.8082	3.0759	2.4767	2.0988	3.5845	2.3085	3.1997	1.7863		2.5283	3.7380
H12	2.1689	2.7473	1.1101	3.0749	2.5520	3.2712	2.0966	3.9131	2.4209	3.7573	2.5283		1.7751
H13	2.1681	3.4959	1.1002	2.5567	2.4088	4.0379	2.0243	4.9064	2.8118	4.3147	3.7380	1.7751

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	109.395	C1	C2	H10	110.243
C1	C2	H11	109.564	C1	C3	O7	113.859
C1	C3	H12	109.126	C1	C3	H13	109.634
C2	C1	C3	114.235	C2	C1	H4	109.770
C2	C1	H5	107.377	C2	O6	H8	108.991
C3	C1	H4	109.126	C3	C1	H5	108.893
C3	O7	H9	105.789	H4	C1	H5	107.195
O6	C2	H10	109.595	O6	C2	H11	110.179
O7	C3	H12	111.118	O7	C3	H13	105.985
H10	C2	H11	107.848	H12	C3	H13	106.845

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.115
2	C	-0.032
3	C	0.039
4	H	0.071
5	H	0.052
6	O	-0.325
7	O	-0.342
8	H	0.191
9	H	0.195
10	H	0.083
11	H	0.074
12	H	0.038
13	H	0.070

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

	x	y	z	Total
	2.841	1.363	1.147	3.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.310	-4.321	1.419
y	-4.321	-30.989	-1.412
z	1.419	-1.412	-32.338

Traceless
	x	y	z
x	0.354	-4.321	1.419
y	-4.321	0.834	-1.412
z	1.419	-1.412	-1.188

Polar
3z²-r²	-2.376
x²-y²	-0.320
xy	-4.321
xz	1.419
yz	-1.412

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

	x	y	z
x	7.967	-0.084	0.083
y	-0.084	7.488	0.025
z	0.083	0.025	6.580

<r²> (average value of r²) Å²

<r²>	130.390
(<r²>)^1/2	11.419

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-269.357937
Energy at 298.15K	-269.367736
HF Energy	-269.357937
Nuclear repulsion energy	193.825779

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3689	25.47
2	A	3618	3574	129.82
3	A	3010	2974	29.46
4	A	2996	2960	46.60
5	A	2966	2931	36.20
6	A	2947	2911	28.69
7	A	2913	2878	58.63
8	A	2869	2834	75.05
9	A	1466	1448	2.60
10	A	1453	1436	2.98
11	A	1415	1398	68.63
12	A	1401	1384	12.41
13	A	1393	1376	1.23
14	A	1339	1323	1.58
15	A	1326	1309	1.01
16	A	1262	1246	22.87
17	A	1239	1224	3.05
18	A	1185	1171	7.92
19	A	1160	1146	36.98
20	A	1093	1080	20.97
21	A	1058	1045	53.07
22	A	1043	1031	99.61
23	A	930	919	2.33
24	A	882	872	1.44
25	A	880	870	15.51
26	A	798	788	9.44
27	A	524	518	114.18
28	A	483	477	5.95
29	A	374	369	4.73
30	A	323	319	10.40
31	A	264	260	69.14
32	A	186	183	2.67
33	A	102	101	0.39

Unscaled Zero Point Vibrational Energy (zpe) 24315.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 24020.8 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 PBEPBE/Def2TZVPP

A	B	C
0.25437	0.12997	0.09493

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	0.990	-0.366
C2	1.307	0.477	0.176
C3	-1.280	0.406	0.311
H4	-0.087	0.783	-1.447
H5	-0.030	2.086	-0.245
O6	1.449	-0.930	-0.083
O7	-1.641	-0.895	-0.132
H8	2.279	-1.247	0.305
H9	-0.826	-1.427	-0.082
H10	2.145	1.022	-0.298
H11	1.359	0.671	1.265
H12	-1.140	0.435	1.414
H13	-2.154	1.037	0.088

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5292	1.5377	1.1026	1.1022	2.4392	2.4917	3.2828	2.5613	2.1745	2.1648	2.1702	2.1739
C2	1.5292		2.5907	2.1610	2.1333	1.4384	3.2660	1.9835	2.8708	1.1060	1.1078	2.7420	3.5065
C3	1.5377	2.5907		2.1579	2.1655	3.0635	1.4216	3.9238	1.9294	3.5321	2.8182	1.1119	1.1008
H4	1.1026	2.1610	2.1579		1.7735	2.6750	2.6385	3.5761	2.7014	2.5219	3.0758	3.0684	2.5874
H5	1.1022	2.1333	2.1655	1.7735		3.3630	3.3899	4.0914	3.6055	2.4219	2.4919	2.5894	2.3915
O6	2.4392	1.4384	3.0635	2.6750	3.3630		3.0901	0.9696	2.3281	2.0838	2.0957	3.2870	4.1083
O7	2.4917	3.2660	1.4216	2.6385	3.3899	3.0901		3.9599	0.9748	4.2467	3.6615	2.1003	2.0113
H8	3.2828	1.9835	3.9238	3.5761	4.0914	0.9696	3.9599		3.1340	2.3510	2.3342	3.9681	4.9912
H9	2.5613	2.8708	1.9294	2.7014	3.6055	2.3281	0.9748	3.1340		3.8562	3.3156	2.4092	2.8046
H10	2.1745	1.1060	3.5321	2.5219	2.4219	2.0838	4.2467	2.3510	3.8562		1.7839	3.7497	4.3160
H11	2.1648	1.1078	2.8182	3.0758	2.4919	2.0957	3.6615	2.3342	3.3156	1.7839		2.5141	3.7226
H12	2.1702	2.7420	1.1119	3.0684	2.5894	3.2870	2.1003	3.9681	2.4092	3.7497	2.5141		1.7741
H13	2.1739	3.5065	1.1008	2.5874	2.3915	4.1083	2.0113	4.9912	2.8046	4.3160	3.7226	1.7741

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	110.521	C1	C2	H10	110.180
C1	C2	H11	109.316	C1	C3	O7	114.649
C1	C3	H12	108.926	C1	C3	H13	109.857
C2	C1	C3	115.286	C2	C1	H4	109.324
C2	C1	H5	107.213	C2	O6	H8	109.379
C3	C1	H4	108.508	C3	C1	H5	109.114
C3	O7	H9	105.733	H4	C1	H5	107.098
O6	C2	H10	109.272	O6	C2	H11	110.118
O7	C3	H12	111.409	O7	C3	H13	105.047
H10	C2	H11	107.379	H12	C3	H13	106.600

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.116
2	C	-0.032
3	C	0.039
4	H	0.072
5	H	0.052
6	O	-0.325
7	O	-0.342
8	H	0.191
9	H	0.195
10	H	0.083
11	H	0.074
12	H	0.038
13	H	0.070

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

	x	y	z	Total
	2.840	1.362	1.149	3.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.320	-4.320	1.425
y	-4.320	-30.988	-1.415
z	1.425	-1.415	-32.334

Traceless
	x	y	z
x	0.341	-4.320	1.425
y	-4.320	0.839	-1.415
z	1.425	-1.415	-1.180

Polar
3z²-r²	-2.360
x²-y²	-0.332
xy	-4.320
xz	1.425
yz	-1.415

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

	x	y	z
x	7.967	-0.084	0.083
y	-0.084	7.487	0.024
z	0.083	0.024	6.580

<r²> (average value of r²) Å²

<r²>	130.389
(<r²>)^1/2	11.419

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

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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