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 BLYP/6-31G*

	hartrees
Energy at 0K	-269.447370
Energy at 298.15K	-269.457262
HF Energy	-269.447370
Nuclear repulsion energy	192.721360

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3568	6.89
2	A	3503	3475	107.63
3	A	3008	2984	41.11
4	A	2995	2970	61.07
5	A	2962	2938	37.68
6	A	2938	2914	56.46
7	A	2908	2885	64.53
8	A	2848	2825	89.56
9	A	1511	1498	2.48
10	A	1498	1486	0.47
11	A	1458	1447	48.83
12	A	1447	1436	54.02
13	A	1422	1411	6.43
14	A	1371	1360	2.21
15	A	1354	1343	0.53
16	A	1283	1273	30.30
17	A	1254	1244	1.93
18	A	1199	1189	19.95
19	A	1176	1167	30.42
20	A	1107	1099	22.40
21	A	1050	1041	88.96
22	A	1030	1021	38.32
23	A	928	920	1.53
24	A	893	886	1.81
25	A	882	875	22.89
26	A	793	786	8.50
27	A	567	562	152.75
28	A	496	492	2.39
29	A	378	375	3.58
30	A	329	327	12.86
31	A	275	273	61.50
32	A	206	205	2.34
33	A	114	113	0.28

Unscaled Zero Point Vibrational Energy (zpe) 24389.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 24192.2 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 BLYP/6-31G*

A	B	C
0.24962	0.12963	0.09418

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.036	-0.361
C2	1.303	0.469	0.183
C3	-1.263	0.416	0.311
H4	-0.071	0.831	-1.444
H5	-0.007	2.134	-0.233
O6	1.320	-0.948	-0.089
O7	-1.538	-0.910	-0.140
H8	2.129	-1.336	0.291
H9	-0.697	-1.402	-0.053
H10	2.166	0.979	-0.291
H11	1.363	0.661	1.275
H12	-1.133	0.452	1.416
H13	-2.156	1.017	0.075

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5349	1.5474	1.1036	1.1051	2.4065	2.4819	3.2635	2.5513	2.1824	2.1722	2.1795	2.1858
C2	1.5349		2.5696	2.1606	2.1596	1.4426	3.1751	1.9878	2.7494	1.1087	1.1102	2.7302	3.5044
C3	1.5474	2.5696		2.1620	2.1964	2.9474	1.4274	3.8174	1.9384	3.5262	2.8080	1.1132	1.1024
H4	1.1036	2.1606	2.1620		1.7800	2.6333	2.6246	3.5424	2.7054	2.5205	3.0791	3.0745	2.5874
H5	1.1051	2.1596	2.1964	1.7800		3.3584	3.4089	4.1086	3.6077	2.4618	2.5149	2.6106	2.4417
O6	2.4065	1.4426	2.9474	2.6333	3.3584		2.8587	0.9750	2.0679	2.1138	2.1095	3.1998	3.9961
O7	2.4819	3.1751	1.4274	2.6246	3.4089	2.8587		3.7171	0.9784	4.1608	3.5902	2.1073	2.0352
H8	3.2635	1.9878	3.8174	3.5424	4.1086	0.9750	3.7171		2.8480	2.3873	2.3539	3.8861	4.8936
H9	2.5513	2.7494	1.9384	2.7054	3.6077	2.0679	0.9784	2.8480		3.7316	3.2038	2.4051	2.8280
H10	2.1824	1.1087	3.5262	2.5205	2.4618	2.1138	4.1608	2.3873	3.7316		1.7886	3.7514	4.3379
H11	2.1722	1.1102	2.8080	3.0791	2.5149	2.1095	3.5902	2.3539	3.2038	1.7886		2.5087	3.7355
H12	2.1795	2.7302	1.1132	3.0745	2.6106	3.1998	2.1073	3.8861	2.4051	3.7514	2.5087		1.7785
H13	2.1858	3.5044	1.1024	2.5874	2.4417	3.9961	2.0352	4.8936	2.8280	4.3379	3.7355	1.7785

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	107.810	C1	C2	H10	110.245
C1	C2	H11	109.362	C1	C3	O7	113.028
C1	C3	H12	108.913	C1	C3	H13	110.021
C2	C1	C3	112.955	C2	C1	H4	108.843
C2	C1	H5	108.683	C2	O6	H8	109.078
C3	C1	H4	108.110	C3	C1	H5	110.696
C3	O7	H9	105.844	H4	C1	H5	107.389
O6	C2	H10	111.220	O6	C2	H11	110.776
O7	C3	H12	111.487	O7	C3	H13	106.407
H10	C2	H11	107.428	H12	C3	H13	106.778

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.254
2	C	-0.030
3	C	-0.004
4	H	0.142
5	H	0.117
6	O	-0.581
7	O	-0.599
8	H	0.381
9	H	0.387
10	H	0.117
11	H	0.113
12	H	0.089
13	H	0.122

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

	x	y	z	Total
	2.966	1.239	1.284	3.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.767	-4.332	1.544
y	-4.332	-30.339	-1.585
z	1.544	-1.585	-31.727

Traceless
	x	y	z
x	0.266	-4.332	1.544
y	-4.332	0.908	-1.585
z	1.544	-1.585	-1.173

Polar
3z²-r²	-2.347
x²-y²	-0.428
xy	-4.332
xz	1.544
yz	-1.585

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

	x	y	z
x	6.787	-0.205	0.173
y	-0.205	6.386	0.023
z	0.173	0.023	5.402

<r²> (average value of r²) Å²

<r²>	130.939
(<r²>)^1/2	11.443

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-269.447370
Energy at 298.15K	-269.457259
HF Energy	-269.447370
Nuclear repulsion energy	192.717532

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3569	6.90
2	A	3505	3476	108.16
3	A	3008	2983	41.24
4	A	2994	2970	61.12
5	A	2961	2937	38.27
6	A	2938	2914	55.61
7	A	2909	2885	64.33
8	A	2849	2825	89.63
9	A	1511	1498	2.46
10	A	1498	1486	0.47
11	A	1458	1447	48.67
12	A	1447	1436	54.24
13	A	1422	1411	6.41
14	A	1371	1360	2.19
15	A	1354	1343	0.53
16	A	1283	1273	30.09
17	A	1254	1244	1.94
18	A	1199	1189	19.86
19	A	1176	1167	30.67
20	A	1107	1098	22.53
21	A	1050	1041	87.02
22	A	1030	1021	39.88
23	A	928	920	1.52
24	A	893	885	1.77
25	A	882	875	22.95
26	A	793	786	8.60
27	A	565	561	152.42
28	A	496	492	2.41
29	A	378	375	3.57
30	A	329	327	12.61
31	A	274	272	61.72
32	A	206	205	2.32
33	A	114	113	0.29

Unscaled Zero Point Vibrational Energy (zpe) 24388.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 24191.2 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 BLYP/6-31G*

A	B	C
0.24960	0.12962	0.09417

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.052	-0.345
C2	1.306	0.467	0.169
C3	-1.267	0.408	0.306
H4	-0.081	0.913	-1.438
H5	-0.010	2.140	-0.149
O6	1.305	-0.953	-0.080
O7	-1.520	-0.919	-0.144
H8	2.121	-1.343	0.284
H9	-0.672	-1.398	-0.058
H10	2.159	0.960	-0.342
H11	1.402	0.680	1.255
H12	-1.158	0.455	1.413
H13	-2.162	1.001	0.050

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5362	1.5480	1.1036	1.1057	2.4164	2.4857	3.2721	2.5521	2.1790	2.1712	2.1786	2.1801
C2	1.5362		2.5775	2.1690	2.1525	1.4414	3.1634	1.9884	2.7286	1.1091	1.1104	2.7610	3.5108
C3	1.5480	2.5775		2.1684	2.1874	2.9351	1.4241	3.8139	1.9368	3.5297	2.8457	1.1140	1.1032
H4	1.1036	2.1690	2.1684		1.7806	2.6919	2.6649	3.5920	2.7562	2.4938	3.0827	3.0823	2.5597
H5	1.1057	2.1525	2.1874	1.7806		3.3614	3.4112	4.1063	3.6010	2.4770	2.4695	2.5686	2.4425
O6	2.4164	1.4414	2.9351	2.6919	3.3614		2.8258	0.9749	2.0265	2.1107	2.1104	3.2060	3.9813
O7	2.4857	3.1634	1.4241	2.6649	3.4112	2.8258		3.6906	0.9782	4.1354	3.6126	2.1085	2.0335
H8	3.2721	1.9884	3.8139	3.5920	4.1063	0.9749	3.6906		2.8143	2.3863	2.3559	3.9070	4.8878
H9	2.5521	2.7286	1.9368	2.7562	3.6010	2.0265	0.9782	2.8143		3.6951	3.2162	2.4165	2.8265
H10	2.1790	1.1091	3.5297	2.4938	2.4770	2.1107	4.1354	2.3863	3.6951		1.7887	3.7866	4.3385
H11	2.1712	1.1104	2.8457	3.0827	2.4695	2.1104	3.6126	2.3559	3.2162	1.7887		2.5752	3.7756
H12	2.1786	2.7610	1.1140	3.0823	2.5686	3.2060	2.1085	3.9070	2.4165	3.7866	2.5752		1.7785
H13	2.1801	3.5108	1.1032	2.5597	2.4425	3.9813	2.0335	4.8878	2.8265	4.3385	3.7756	1.7785

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	108.444	C1	C2	H10	109.864
C1	C2	H11	109.181	C1	C3	O7	113.450
C1	C3	H12	108.761	C1	C3	H13	109.490
C2	C1	C3	113.379	C2	C1	H4	109.404
C2	C1	H5	108.010	C2	O6	H8	109.226
C3	C1	H4	108.565	C3	C1	H5	109.914
C3	O7	H9	105.969	H4	C1	H5	107.403
O6	C2	H10	111.023	O6	C2	H11	110.922
O7	C3	H12	111.768	O7	C3	H13	106.455
H10	C2	H11	107.391	H12	C3	H13	106.663

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.254
2	C	-0.030
3	C	-0.004
4	H	0.142
5	H	0.117
6	O	-0.581
7	O	-0.599
8	H	0.381
9	H	0.387
10	H	0.117
11	H	0.113
12	H	0.089
13	H	0.122

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

	x	y	z	Total
	2.967	1.243	1.281	3.462
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.764	-4.334	1.549
y	-4.334	-30.344	-1.582
z	1.549	-1.582	-31.726

Traceless
	x	y	z
x	0.271	-4.334	1.549
y	-4.334	0.901	-1.582
z	1.549	-1.582	-1.172

Polar
3z²-r²	-2.344
x²-y²	-0.420
xy	-4.334
xz	1.549
yz	-1.582

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

	x	y	z
x	6.787	-0.206	0.173
y	-0.206	6.386	0.023
z	0.173	0.023	5.401

<r²> (average value of r²) Å²

<r²>	130.945
(<r²>)^1/2	11.443

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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