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 MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-268.859813
Energy at 298.15K	-268.869911
HF Energy	-267.991865
Nuclear repulsion energy	194.875656

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3965	3694	39.15
2	A	3917	3649	117.03
3	A	3192	2974	39.96
4	A	3189	2971	34.93
5	A	3154	2938	50.63
6	A	3129	2915	14.25
7	A	3103	2890	53.58
8	A	3080	2870	58.86
9	A	1584	1476	2.12
10	A	1570	1462	0.92
11	A	1523	1419	12.18
12	A	1498	1396	33.06
13	A	1494	1392	48.58
14	A	1437	1338	2.86
15	A	1419	1322	1.07
16	A	1342	1251	25.39
17	A	1313	1223	5.58
18	A	1257	1171	8.71
19	A	1226	1142	71.11
20	A	1168	1088	30.34
21	A	1142	1064	7.45
22	A	1132	1055	122.56
23	A	994	926	2.57
24	A	942	878	5.05
25	A	936	872	8.42
26	A	846	788	9.46
27	A	549	511	168.41
28	A	518	483	3.33
29	A	397	370	5.62
30	A	334	311	33.62
31	A	297	276	74.57
32	A	211	197	2.01
33	A	108	100	1.46

Unscaled Zero Point Vibrational Energy (zpe) 25983.0 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 24205.7 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 MP3=FULL/6-31+G**

A	B	C
0.25769	0.13096	0.09592

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.043	-0.344
C2	1.293	0.463	0.161
C3	-1.241	0.410	0.312
H4	-0.083	0.906	-1.424
H5	-0.008	2.116	-0.143
O6	1.273	-0.947	-0.070
O7	-1.499	-0.903	-0.147
H8	2.072	-1.348	0.277
H9	-0.676	-1.399	-0.097
H10	2.134	0.929	-0.357
H11	1.394	0.670	1.231
H12	-1.117	0.430	1.402
H13	-2.126	0.997	0.075

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5178	1.5270	1.0905	1.0918	2.3859	2.4545	3.2339	2.5413	2.1522	2.1463	2.1532	2.1523
C2	1.5178		2.5386	2.1453	2.1257	1.4282	3.1229	1.9744	2.7215	1.0927	1.0943	2.7106	3.4616
C3	1.5270	2.5386		2.1442	2.1534	2.8819	1.4145	3.7503	1.9385	3.4791	2.8029	1.0970	1.0884
H4	1.0905	2.1453	2.1442		1.7635	2.6651	2.6276	3.5521	2.7245	2.4601	3.0473	3.0459	2.5352
H5	1.0918	2.1257	2.1534	1.7635		3.3205	3.3669	4.0622	3.5779	2.4578	2.4382	2.5416	2.4054
O6	2.3859	1.4282	2.8819	2.6651	3.3205		2.7730	0.9592	2.0007	2.0838	2.0790	3.1262	3.9183
O7	2.4545	3.1229	1.4145	2.6276	3.3669	2.7730		3.6230	0.9621	4.0737	3.5698	2.0784	2.0132
H8	3.2339	1.9744	3.7503	3.5521	4.0622	0.9592	3.6230		2.7733	2.3649	2.3327	3.8200	4.8127
H9	2.5413	2.7215	1.9385	2.7245	3.5779	2.0007	0.9621	2.7733		3.6579	3.2138	2.4047	2.8059
H10	2.1522	1.0927	3.4791	2.4601	2.4578	2.0838	4.0737	2.3649	3.6579		1.7712	3.7298	4.2822
H11	2.1463	1.0943	2.8029	3.0473	2.4382	2.0790	3.5698	2.3327	3.2138	1.7712		2.5287	3.7198
H12	2.1532	2.7106	1.0970	3.0459	2.5416	3.1262	2.0784	3.8200	2.4047	3.7298	2.5287		1.7607
H13	2.1523	3.4616	1.0884	2.5352	2.4054	3.9183	2.0132	4.8127	2.8059	4.2822	3.7198	1.7607

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	108.131	C1	C2	H10	109.994
C1	C2	H11	109.435	C1	C3	O7	113.056
C1	C3	H12	109.191	C1	C3	H13	109.617
C2	C1	C3	112.973	C2	C1	H4	109.585
C2	C1	H5	107.976	C2	O6	H8	110.027
C3	C1	H4	108.858	C3	C1	H5	109.502
C3	O7	H9	107.784	H4	C1	H5	107.819
O6	C2	H10	110.801	O6	C2	H11	110.308
O7	C3	H12	111.069	O7	C3	H13	106.366
H10	C2	H11	108.165	H12	C3	H13	107.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-268.859813
Energy at 298.15K	-268.869911
HF Energy	-267.991865
Nuclear repulsion energy	194.875656

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3965	3694	39.15
2	A	3917	3649	117.03
3	A	3192	2974	39.96
4	A	3189	2971	34.93
5	A	3154	2938	50.63
6	A	3129	2915	14.25
7	A	3103	2890	53.58
8	A	3080	2870	58.86
9	A	1584	1476	2.12
10	A	1570	1462	0.92
11	A	1523	1419	12.18
12	A	1498	1396	33.06
13	A	1494	1392	48.58
14	A	1437	1338	2.86
15	A	1419	1322	1.07
16	A	1342	1251	25.39
17	A	1313	1223	5.58
18	A	1257	1171	8.71
19	A	1226	1142	71.11
20	A	1168	1088	30.34
21	A	1142	1064	7.45
22	A	1132	1055	122.56
23	A	994	926	2.57
24	A	942	878	5.05
25	A	936	872	8.42
26	A	846	788	9.46
27	A	549	511	168.41
28	A	518	483	3.33
29	A	397	370	5.62
30	A	334	311	33.62
31	A	297	276	74.57
32	A	211	197	2.01
33	A	108	100	1.46

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.25769	0.13096	0.09592

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.043	-0.344
C2	1.293	0.463	0.161
C3	-1.241	0.410	0.312
H4	-0.083	0.906	-1.424
H5	-0.008	2.116	-0.143
O6	1.273	-0.947	-0.070
O7	-1.499	-0.903	-0.147
H8	2.072	-1.348	0.277
H9	-0.676	-1.399	-0.097
H10	2.134	0.929	-0.357
H11	1.394	0.670	1.231
H12	-1.117	0.430	1.402
H13	-2.126	0.997	0.075

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5178	1.5270	1.0905	1.0918	2.3859	2.4545	3.2339	2.5413	2.1522	2.1463	2.1532	2.1523
C2	1.5178		2.5386	2.1453	2.1257	1.4282	3.1229	1.9744	2.7215	1.0927	1.0943	2.7106	3.4616
C3	1.5270	2.5386		2.1442	2.1534	2.8819	1.4145	3.7503	1.9385	3.4791	2.8029	1.0970	1.0884
H4	1.0905	2.1453	2.1442		1.7635	2.6651	2.6276	3.5521	2.7245	2.4601	3.0473	3.0459	2.5352
H5	1.0918	2.1257	2.1534	1.7635		3.3205	3.3669	4.0622	3.5779	2.4578	2.4382	2.5416	2.4054
O6	2.3859	1.4282	2.8819	2.6651	3.3205		2.7730	0.9592	2.0007	2.0838	2.0790	3.1262	3.9183
O7	2.4545	3.1229	1.4145	2.6276	3.3669	2.7730		3.6230	0.9621	4.0737	3.5698	2.0784	2.0132
H8	3.2339	1.9744	3.7503	3.5521	4.0622	0.9592	3.6230		2.7733	2.3649	2.3327	3.8200	4.8127
H9	2.5413	2.7215	1.9385	2.7245	3.5779	2.0007	0.9621	2.7733		3.6579	3.2138	2.4047	2.8059
H10	2.1522	1.0927	3.4791	2.4601	2.4578	2.0838	4.0737	2.3649	3.6579		1.7712	3.7298	4.2822
H11	2.1463	1.0943	2.8029	3.0473	2.4382	2.0790	3.5698	2.3327	3.2138	1.7712		2.5287	3.7198
H12	2.1532	2.7106	1.0970	3.0459	2.5416	3.1262	2.0784	3.8200	2.4047	3.7298	2.5287		1.7607
H13	2.1523	3.4616	1.0884	2.5352	2.4054	3.9183	2.0132	4.8127	2.8059	4.2822	3.7198	1.7607

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	108.131	C1	C2	H10	109.994
C1	C2	H11	109.435	C1	C3	O7	113.056
C1	C3	H12	109.191	C1	C3	H13	109.617
C2	C1	C3	112.973	C2	C1	H4	109.585
C2	C1	H5	107.976	C2	O6	H8	110.027
C3	C1	H4	108.858	C3	C1	H5	109.502
C3	O7	H9	107.784	H4	C1	H5	107.819
O6	C2	H10	110.801	O6	C2	H11	110.308
O7	C3	H12	111.069	O7	C3	H13	106.366
H10	C2	H11	108.165	H12	C3	H13	107.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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