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 B97D3/TZVP

	hartrees
Energy at 0K	-269.514873
Energy at 298.15K	-269.524737
HF Energy	-269.514873
Nuclear repulsion energy	193.592732

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3707	22.34
2	A	3658	3605	117.41
3	A	3028	2984	39.73
4	A	3020	2976	55.37
5	A	2981	2938	47.52
6	A	2964	2921	36.08
7	A	2929	2887	68.66
8	A	2887	2846	82.91
9	A	1492	1471	2.26
10	A	1479	1458	2.36
11	A	1438	1417	44.53
12	A	1428	1407	30.95
13	A	1417	1397	4.01
14	A	1364	1345	1.14
15	A	1351	1331	0.93
16	A	1282	1264	23.40
17	A	1257	1239	2.89
18	A	1205	1187	10.20
19	A	1177	1160	40.81
20	A	1110	1094	20.23
21	A	1047	1032	64.14
22	A	1037	1022	87.29
23	A	926	913	2.47
24	A	896	883	2.43
25	A	886	874	23.45
26	A	793	782	11.94
27	A	536	528	134.03
28	A	495	488	5.87
29	A	382	377	5.49
30	A	330	325	13.28
31	A	265	261	80.63
32	A	185	182	2.26
33	A	104	102	0.57

Unscaled Zero Point Vibrational Energy (zpe) 24552.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 24199.3 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 B97D3/TZVP

A	B	C
0.25415	0.12908	0.09444

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	1.037	-0.351
C2	1.282	0.481	0.185
C3	-1.271	0.408	0.292
H4	-0.074	0.897	-1.439
H5	-0.034	2.120	-0.159
O6	1.336	-0.936	-0.102
O7	-1.507	-0.936	-0.125
H8	2.103	-1.310	0.349
H9	-0.645	-1.383	-0.083
H10	2.135	0.994	-0.286
H11	1.337	0.648	1.273
H12	-1.176	0.471	1.393
H13	-2.164	0.977	0.009

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5221	1.5326	1.0976	1.0994	2.4124	2.4749	3.2478	2.5114	2.1664	2.1577	2.1623	2.1656
C2	1.5221		2.5561	2.1555	2.1296	1.4465	3.1433	1.9772	2.6945	1.1011	1.1025	2.7393	3.4863
C3	1.5326	2.5561		2.1603	2.1589	2.9593	1.4268	3.7866	1.9337	3.5039	2.7964	1.1068	1.0962
H4	1.0976	2.1555	2.1603		1.7704	2.6707	2.6720	3.5786	2.7136	2.4935	3.0666	3.0684	2.5444
H5	1.0994	2.1296	2.1589	1.7704		3.3490	3.3920	4.0729	3.5562	2.4473	2.4685	2.5356	2.4231
O6	2.4124	1.4465	2.9593	2.6707	3.3490		2.8429	0.9655	2.0314	2.0967	2.0978	3.2445	3.9905
O7	2.4749	3.1433	1.4268	2.6720	3.3920	2.8429		3.6598	0.9713	4.1247	3.5425	2.0957	2.0272
H8	3.2478	1.9772	3.7866	3.5786	4.0729	0.9655	3.6598		2.7830	2.3902	2.2969	3.8750	4.8534
H9	2.5114	2.6945	1.9337	2.7136	3.5562	2.0314	0.9713	2.7830		3.6636	3.1453	2.4282	2.8079
H10	2.1664	1.1011	3.5039	2.4935	2.4473	2.0967	4.1247	2.3902	3.6636		1.7850	3.7494	4.3097
H11	2.1577	1.1025	2.7964	3.0666	2.4685	2.0978	3.5425	2.2969	3.1453	1.7850		2.5223	3.7367
H12	2.1623	2.7393	1.1068	3.0684	2.5356	3.2445	2.0957	3.8750	2.4282	3.7494	2.5223		1.7736
H13	2.1656	3.4863	1.0962	2.5444	2.4231	3.9905	2.0272	4.8534	2.8079	4.3097	3.7367	1.7736

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	108.679	C1	C2	H10	110.321
C1	C2	H11	109.554	C1	C3	O7	113.452
C1	C3	H12	108.952	C1	C3	H13	109.821
C2	C1	C3	113.603	C2	C1	H4	109.663
C2	C1	H5	107.557	C2	O6	H8	108.465
C3	C1	H4	109.325	C3	C1	H5	109.116
C3	O7	H9	105.917	H4	C1	H5	107.378
O6	C2	H10	110.035	O6	C2	H11	110.038
O7	C3	H12	110.982	O7	C3	H13	106.186
H10	C2	H11	108.208	H12	C3	H13	107.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.097
3	C	-0.057
4	H	0.114
5	H	0.100
6	O	-0.405
7	O	-0.363
8	H	0.271
9	H	0.270
10	H	0.106
11	H	0.098
12	H	0.067
13	H	0.110

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

	x	y	z	Total
	3.016	1.507	1.256	3.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.304	-4.446	1.399
y	-4.446	-30.835	-1.489
z	1.399	-1.489	-32.197

Traceless
	x	y	z
x	0.212	-4.446	1.399
y	-4.446	0.916	-1.489
z	1.399	-1.489	-1.127

Polar
3z²-r²	-2.255
x²-y²	-0.469
xy	-4.446
xz	1.399
yz	-1.489

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

	x	y	z
x	7.504	-0.075	0.088
y	-0.075	7.135	0.037
z	0.088	0.037	6.298

<r²> (average value of r²) Å²

<r²>	130.791
(<r²>)^1/2	11.436

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-269.514873
Energy at 298.15K	-269.524736
HF Energy	-269.514873
Nuclear repulsion energy	193.598143

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3706	22.36
2	A	3657	3605	117.79
3	A	3028	2984	39.72
4	A	3019	2976	55.49
5	A	2981	2938	47.33
6	A	2964	2921	36.23
7	A	2929	2887	68.68
8	A	2887	2846	83.08
9	A	1492	1471	2.26
10	A	1479	1458	2.37
11	A	1438	1417	45.14
12	A	1428	1407	30.37
13	A	1417	1397	4.03
14	A	1364	1345	1.16
15	A	1351	1331	0.93
16	A	1282	1264	23.41
17	A	1257	1239	2.91
18	A	1205	1187	10.23
19	A	1177	1160	40.69
20	A	1110	1094	20.35
21	A	1047	1032	64.99
22	A	1037	1022	86.59
23	A	927	913	2.45
24	A	896	883	2.38
25	A	886	874	23.41
26	A	793	782	11.88
27	A	536	528	134.00
28	A	495	488	5.97
29	A	382	377	5.49
30	A	330	325	13.29
31	A	265	262	80.34
32	A	185	182	2.26
33	A	103	102	0.55

Unscaled Zero Point Vibrational Energy (zpe) 24553.1 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 24199.6 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 B97D3/TZVP

A	B	C
0.25418	0.12908	0.09444

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	1.037	-0.351
C2	1.282	0.481	0.185
C3	-1.271	0.408	0.291
H4	-0.074	0.897	-1.439
H5	-0.035	2.119	-0.158
O6	1.337	-0.935	-0.103
O7	-1.506	-0.936	-0.124
H8	2.102	-1.310	0.351
H9	-0.644	-1.382	-0.083
H10	2.135	0.995	-0.285
H11	1.336	0.648	1.274
H12	-1.178	0.472	1.392
H13	-2.165	0.976	0.008

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5221	1.5325	1.0976	1.0994	2.4124	2.4748	3.2477	2.5105	2.1663	2.1577	2.1623	2.1654
C2	1.5221		2.5562	2.1554	2.1295	1.4464	3.1428	1.9770	2.6934	1.1011	1.1025	2.7399	3.4863
C3	1.5325	2.5562		2.1603	2.1588	2.9599	1.4266	3.7864	1.9336	3.5039	2.7963	1.1068	1.0962
H4	1.0976	2.1554	2.1603		1.7705	2.6703	2.6725	3.5786	2.7129	2.4935	3.0666	3.0684	2.5439
H5	1.0994	2.1295	2.1588	1.7705		3.3489	3.3918	4.0726	3.5553	2.4467	2.4686	2.5349	2.4231
O6	2.4124	1.4464	2.9599	2.6703	3.3489		2.8430	0.9655	2.0310	2.0966	2.0977	3.2464	3.9907
O7	2.4748	3.1428	1.4266	2.6725	3.3918	2.8430		3.6589	0.9713	4.1246	3.5413	2.0956	2.0271
H8	3.2477	1.9770	3.7864	3.5786	4.0726	0.9655	3.6589		2.7818	2.3910	2.2962	3.8757	4.8531
H9	2.5105	2.6934	1.9336	2.7129	3.5553	2.0310	0.9713	2.7818		3.6628	3.1439	2.4292	2.8077
H10	2.1663	1.1011	3.5039	2.4935	2.4467	2.0966	4.1246	2.3910	3.6628		1.7850	3.7495	4.3094
H11	2.1577	1.1025	2.7963	3.0666	2.4686	2.0977	3.5413	2.2962	3.1439	1.7850		2.5226	3.7369
H12	2.1623	2.7399	1.1068	3.0684	2.5349	3.2464	2.0956	3.8757	2.4292	3.7495	2.5226		1.7736
H13	2.1654	3.4863	1.0962	2.5439	2.4231	3.9907	2.0271	4.8531	2.8077	4.3094	3.7369	1.7736

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	108.685	C1	C2	H10	110.308
C1	C2	H11	109.553	C1	C3	O7	113.456
C1	C3	H12	108.951	C1	C3	H13	109.808
C2	C1	C3	113.611	C2	C1	H4	109.660
C2	C1	H5	107.550	C2	O6	H8	108.464
C3	C1	H4	109.329	C3	C1	H5	109.110
C3	O7	H9	105.923	H4	C1	H5	107.384
O6	C2	H10	110.040	O6	C2	H11	110.045
O7	C3	H12	110.990	O7	C3	H13	106.193
H10	C2	H11	108.204	H12	C3	H13	107.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.097
3	C	-0.057
4	H	0.114
5	H	0.100
6	O	-0.405
7	O	-0.363
8	H	0.271
9	H	0.270
10	H	0.106
11	H	0.098
12	H	0.067
13	H	0.110

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

	x	y	z	Total
	3.014	1.508	1.257	3.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.310	-4.446	1.410
y	-4.446	-30.839	-1.491
z	1.410	-1.491	-32.194

Traceless
	x	y	z
x	0.206	-4.446	1.410
y	-4.446	0.914	-1.491
z	1.410	-1.491	-1.120

Polar
3z²-r²	-2.240
x²-y²	-0.472
xy	-4.446
xz	1.410
yz	-1.491

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

	x	y	z
x	7.504	-0.075	0.088
y	-0.075	7.135	0.036
z	0.088	0.036	6.298

<r²> (average value of r²) Å²

<r²>	130.789
(<r²>)^1/2	11.436

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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