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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-269.590787
Energy at 298.15K	-269.600797
HF Energy	-269.590787
Nuclear repulsion energy	195.316335

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3921	3749	39.80
2	A	3828	3660	130.74
3	A	3111	2974	31.86
4	A	3091	2955	49.85
5	A	3065	2930	41.13
6	A	3049	2915	24.95
7	A	3012	2879	57.79
8	A	2972	2842	72.07
9	A	1540	1472	3.46
10	A	1523	1456	2.06
11	A	1482	1416	17.14
12	A	1467	1402	16.01
13	A	1461	1397	55.20
14	A	1397	1335	2.30
15	A	1380	1320	1.92
16	A	1320	1262	23.28
17	A	1296	1239	11.60
18	A	1243	1188	5.60
19	A	1213	1160	53.55
20	A	1149	1098	15.69
21	A	1123	1074	103.86
22	A	1105	1057	55.78
23	A	977	934	2.77
24	A	927	886	8.81
25	A	925	884	7.91
26	A	831	795	6.47
27	A	531	508	87.01
28	A	513	490	43.20
29	A	391	374	5.27
30	A	342	327	9.52
31	A	264	252	82.23
32	A	192	183	3.01
33	A	110	105	0.64

Unscaled Zero Point Vibrational Energy (zpe) 25374.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 24258.1 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 wB97X-D/cc-pVTZ

A	B	C
0.25915	0.13139	0.09621

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.033	1.018	-0.353
C2	1.282	0.476	0.178
C3	-1.267	0.400	0.301
H4	-0.087	0.864	-1.432
H5	-0.041	2.096	-0.175
O6	1.360	-0.924	-0.094
O7	-1.532	-0.916	-0.130
H8	2.135	-1.284	0.337
H9	-0.692	-1.385	-0.094
H10	2.124	0.987	-0.298
H11	1.346	0.650	1.258
H12	-1.156	0.440	1.394
H13	-2.150	0.986	0.045

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5187	1.5267	1.0917	1.0927	2.4044	2.4575	3.2371	2.5049	2.1586	2.1524	2.1554	2.1543
C2	1.5187		2.5533	2.1490	2.1215	1.4286	3.1554	1.9627	2.7267	1.0940	1.0956	2.7252	3.4728
C3	1.5267	2.5533		2.1471	2.1461	2.9680	1.4102	3.7960	1.9159	3.4934	2.7942	1.0995	1.0905
H4	1.0917	2.1490	2.1471		1.7610	2.6614	2.6372	3.5613	2.6860	2.4883	3.0555	3.0512	2.5407
H5	1.0927	2.1215	2.1461	1.7610		3.3305	3.3618	4.0530	3.5422	2.4362	2.4635	2.5389	2.3936
O6	2.4044	1.4286	2.9680	2.6614	3.3305		2.8926	0.9569	2.1031	2.0685	2.0749	3.2261	3.9988
O7	2.4575	3.1554	1.4102	2.6372	3.3618	2.8926		3.7149	0.9626	4.1259	3.5591	2.0748	2.0080
H8	3.2371	1.9627	3.7960	3.5613	4.0530	0.9569	3.7149		2.8611	2.3589	2.2832	3.8631	4.8582
H9	2.5049	2.7267	1.9159	2.6860	3.5422	2.1031	0.9626	2.8611		3.6877	3.1816	2.3999	2.7868
H10	2.1586	1.0940	3.4934	2.4883	2.4362	2.0685	4.1259	2.3589	3.6877		1.7719	3.7316	4.2884
H11	2.1524	1.0956	2.7942	3.0555	2.4635	2.0749	3.5591	2.2832	3.1816	1.7719		2.5152	3.7161
H12	2.1554	2.7252	1.0995	3.0512	2.5389	3.2261	2.0748	3.8631	2.3999	3.7316	2.5152		1.7618
H13	2.1543	3.4728	1.0905	2.5407	2.3936	3.9988	2.0080	4.8582	2.7868	4.2884	3.7161	1.7618

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	109.297	C1	C2	H10	110.367
C1	C2	H11	109.780	C1	C3	O7	113.539
C1	C3	H12	109.236	C1	C3	H13	109.676
C2	C1	C3	113.946	C2	C1	H4	109.743
C2	C1	H5	107.542	C2	O6	H8	109.130
C3	C1	H4	109.046	C3	C1	H5	108.907
C3	O7	H9	106.154	H4	C1	H5	107.449
O6	C2	H10	109.461	O6	C2	H11	109.878
O7	C3	H12	110.913	O7	C3	H13	106.125
H10	C2	H11	108.043	H12	C3	H13	107.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	0.019
3	C	0.053
4	H	0.100
5	H	0.088
6	O	-0.341
7	O	-0.369
8	H	0.194
9	H	0.208
10	H	0.070
11	H	0.062
12	H	0.038
13	H	0.076

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

	x	y	z	Total
	2.935	1.375	1.149	3.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.613	-4.321	1.225
y	-4.321	-30.344	-1.276
z	1.225	-1.276	-31.713

Traceless
	x	y	z
x	0.415	-4.321	1.225
y	-4.321	0.819	-1.276
z	1.225	-1.276	-1.234

Polar
3z²-r²	-2.469
x²-y²	-0.269
xy	-4.321
xz	1.225
yz	-1.276

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

	x	y	z
x	7.282	-0.122	0.080
y	-0.122	6.830	0.023
z	0.080	0.023	6.055

<r²> (average value of r²) Å²

<r²>	128.512
(<r²>)^1/2	11.336

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-269.590786
Energy at 298.15K	-269.600799
HF Energy	-269.590786
Nuclear repulsion energy	195.321338

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3921	3749	39.79
2	A	3828	3659	131.18
3	A	3111	2974	31.92
4	A	3091	2955	49.95
5	A	3065	2930	41.55
6	A	3049	2915	24.44
7	A	3012	2879	57.71
8	A	2972	2841	72.19
9	A	1540	1472	3.45
10	A	1523	1456	2.08
11	A	1482	1416	17.33
12	A	1467	1402	17.48
13	A	1462	1397	53.79
14	A	1397	1335	2.33
15	A	1380	1320	1.89
16	A	1320	1262	23.26
17	A	1296	1239	11.52
18	A	1243	1189	5.48
19	A	1213	1160	54.39
20	A	1149	1098	15.42
21	A	1124	1074	102.40
22	A	1105	1057	56.72
23	A	977	934	2.73
24	A	927	886	8.57
25	A	925	884	8.18
26	A	831	795	6.47
27	A	531	508	86.59
28	A	513	490	43.04
29	A	391	374	5.32
30	A	342	327	9.72
31	A	265	253	82.50
32	A	192	184	3.03
33	A	110	105	0.65

Unscaled Zero Point Vibrational Energy (zpe) 25375.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 24258.7 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 wB97X-D/cc-pVTZ

A	B	C
0.25913	0.13143	0.09622

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	0.985	-0.363
C2	1.302	0.473	0.172
C3	-1.273	0.402	0.313
H4	-0.091	0.782	-1.435
H5	-0.032	2.070	-0.237
O6	1.440	-0.923	-0.080
O7	-1.632	-0.886	-0.134
H8	2.263	-1.235	0.298
H9	-0.830	-1.416	-0.093
H10	2.132	1.006	-0.305
H11	1.362	0.665	1.250
H12	-1.133	0.420	1.405
H13	-2.139	1.028	0.096

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5237	1.5309	1.0928	1.0924	2.4252	2.4740	3.2586	2.5453	2.1620	2.1547	2.1588	2.1594
C2	1.5237		2.5803	2.1490	2.1212	1.4252	3.2479	1.9633	2.8609	1.0950	1.0973	2.7299	3.4868
C3	1.5309	2.5803		2.1439	2.1509	3.0450	1.4096	3.8964	1.9142	3.5128	2.8098	1.1010	1.0906
H4	1.0928	2.1490	2.1439		1.7600	2.6625	2.6167	3.5510	2.6791	2.5036	3.0557	3.0461	2.5685
H5	1.0924	2.1212	2.1509	1.7600		3.3397	3.3629	4.0591	3.5792	2.4124	2.4767	2.5748	2.3741
O6	2.4252	1.4252	3.0450	2.6625	3.3397		3.0727	0.9571	2.3233	2.0616	2.0727	3.2601	4.0805
O7	2.4740	3.2479	1.4096	2.6167	3.3629	3.0727		3.9339	0.9616	4.2157	3.6452	2.0795	1.9937
H8	3.2586	1.9633	3.8964	3.5510	4.0591	0.9571	3.9339		3.1228	2.3240	2.3078	3.9363	4.9537
H9	2.5453	2.8609	1.9142	2.6791	3.5792	2.3233	0.9616	3.1228		3.8318	3.3075	2.3885	2.7788
H10	2.1620	1.0950	3.5128	2.5036	2.4124	2.0616	4.2157	2.3240	3.8318		1.7683	3.7312	4.2896
H11	2.1547	1.0973	2.8098	3.0557	2.4767	2.0727	3.6452	2.3078	3.3075	1.7683		2.5118	3.7050
H12	2.1588	2.7299	1.1010	3.0461	2.5748	3.2601	2.0795	3.9363	2.3885	3.7312	2.5118		1.7595
H13	2.1594	3.4868	1.0906	2.5685	2.3741	4.0805	1.9937	4.9537	2.7788	4.2896	3.7050	1.7595

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	110.611	C1	C2	H10	110.224
C1	C2	H11	109.517	C1	C3	O7	114.502
C1	C3	H12	109.124	C1	C3	H13	109.778
C2	C1	C3	115.286	C2	C1	H4	109.331
C2	C1	H5	107.205	C2	O6	H8	109.427
C3	C1	H4	108.436	C3	C1	H5	109.007
C3	O7	H9	106.113	H4	C1	H5	107.298
O6	C2	H10	109.069	O6	C2	H11	109.832
O7	C3	H12	111.249	O7	C3	H13	105.046
H10	C2	H11	107.533	H12	C3	H13	106.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	0.019
3	C	0.053
4	H	0.100
5	H	0.088
6	O	-0.341
7	O	-0.369
8	H	0.194
9	H	0.208
10	H	0.070
11	H	0.062
12	H	0.037
13	H	0.076

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

	x	y	z	Total
	2.940	1.378	1.140	3.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.586	-4.327	1.212
y	-4.327	-30.352	-1.263
z	1.212	-1.263	-31.721

Traceless
	x	y	z
x	0.451	-4.327	1.212
y	-4.327	0.801	-1.263
z	1.212	-1.263	-1.252

Polar
3z²-r²	-2.504
x²-y²	-0.234
xy	-4.327
xz	1.212
yz	-1.263

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

	x	y	z
x	7.284	-0.123	0.079
y	-0.123	6.829	0.024
z	0.079	0.024	6.054

<r²> (average value of r²) Å²

<r²>	128.503
(<r²>)^1/2	11.336

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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