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

Energy calculated at G3

	hartrees
Energy at 0K	-267.961137
Energy at 298.15K	-267.971784
Nuclear repulsion energy	195.645496

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	4118	3880	50.54
2	A	4093	3856	128.95
3	A	3267	3078	70.87
4	A	3258	3069	62.38
5	A	3221	3035	88.07
6	A	3205	3020	28.22
7	A	3182	2999	63.06
8	A	3160	2977	68.47
9	A	1682	1584	2.12
10	A	1668	1572	0.06
11	A	1620	1526	13.84
12	A	1605	1512	27.93
13	A	1595	1502	83.06
14	A	1531	1443	8.48
15	A	1519	1431	1.73
16	A	1432	1349	37.90
17	A	1400	1319	7.86
18	A	1339	1261	12.90
19	A	1310	1234	114.93
20	A	1243	1172	32.25
21	A	1215	1145	77.91
22	A	1200	1130	51.25
23	A	1046	986	2.67
24	A	1001	943	6.53
25	A	988	931	11.05
26	A	876	826	7.60
27	A	549	517	34.06
28	A	526	496	165.96
29	A	416	392	7.45
30	A	352	332	41.62
31	A	303	285	75.38
32	A	210	198	2.60
33	A	117	110	1.55

Unscaled Zero Point Vibrational Energy (zpe) 27122.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 25554.8 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 MP2=FULL/6-31G*

A	B	C
0.25629	0.13302	0.09688

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	1.039	-0.348
C2	1.286	0.470	0.167
C3	-1.243	0.410	0.311
H4	-0.087	0.884	-1.429
H5	-0.014	2.121	-0.166
O6	1.280	-0.945	-0.084
O7	-1.495	-0.911	-0.144
H8	2.069	-1.332	0.330
H9	-0.639	-1.374	-0.081
H10	2.140	0.942	-0.337
H11	1.377	0.665	1.245
H12	-1.123	0.441	1.407
H13	-2.139	0.988	0.068

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5155	1.5251	1.0946	1.0973	2.3865	2.4532	3.2320	2.5055	2.1627	2.1515	2.1571	2.1596
C2	1.5155		2.5344	2.1464	2.1284	1.4363	3.1204	1.9707	2.6773	1.0980	1.0992	2.7097	3.4657
C3	1.5251	2.5344		2.1426	2.1604	2.8906	1.4197	3.7424	1.9242	3.4857	2.7927	1.1028	1.0935
H4	1.0946	2.1464	2.1426		1.7698	2.6503	2.6182	3.5574	2.6872	2.4816	3.0567	3.0519	2.5419
H5	1.0973	2.1284	2.1604	1.7698		3.3288	3.3745	4.0631	3.5519	2.4619	2.4591	2.5548	2.4196
O6	2.3865	1.4363	2.8906	2.6503	3.3288		2.7751	0.9716	1.9660	2.0888	2.0890	3.1485	3.9299
O7	2.4532	3.1204	1.4197	2.6182	3.3745	2.7751		3.6197	0.9751	4.0843	3.5574	2.0910	2.0164
H8	3.2320	1.9707	3.7424	3.5574	4.0631	0.9716	3.6197		2.7394	2.3702	2.3025	3.8066	4.8122
H9	2.5055	2.6773	1.9242	2.6872	3.5519	1.9660	0.9751	2.7394		3.6265	3.1587	2.3968	2.8021
H10	2.1627	1.0980	3.4857	2.4816	2.4619	2.0888	4.0843	2.3702	3.6265		1.7783	3.7334	4.2984
H11	2.1515	1.0992	2.7927	3.0567	2.4591	2.0890	3.5574	2.3025	3.1587	1.7783		2.5144	3.7214
H12	2.1571	2.7097	1.1028	3.0519	2.5548	3.1485	2.0910	3.8066	2.3968	3.7334	2.5144		1.7680
H13	2.1596	3.4657	1.0935	2.5419	2.4196	3.9299	2.0164	4.8122	2.8021	4.2984	3.7214	1.7680

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	108.863		C1	C2	H10	110.108
C1	C2	H11	109.825		C1	C3	O7	113.182
C1	C3	H12	109.606		C1	C3	H13	109.514
C2	C1	C3	113.734		C2	C1	H4	109.543
C2	C1	H5	107.789		C2	O6	H8	110.115
C3	C1	H4	108.772		C3	C1	H5	109.305
C3	O7	H9	108.344		H4	C1	H5	107.517
O6	C2	H10	110.216		O6	C2	H11	109.995
O7	C3	H12	110.914		O7	C3	H13	106.273
H10	C2	H11	107.826		H12	C3	H13	107.121

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G3

	hartrees
Energy at 0K	-269.359545
Energy at 298.15K	-269.352351
Nuclear repulsion energy

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	4118	3880	50.54
2	A	4093	3856	128.91
3	A	3267	3078	70.86
4	A	3258	3069	62.39
5	A	3221	3035	88.07
6	A	3205	3020	28.17
7	A	3182	2998	63.11
8	A	3160	2977	68.45
9	A	1682	1584	2.11
10	A	1668	1572	0.06
11	A	1620	1526	13.84
12	A	1605	1512	27.89
13	A	1595	1502	83.06
14	A	1531	1443	8.49
15	A	1519	1431	1.72
16	A	1432	1349	37.87
17	A	1400	1319	7.85
18	A	1339	1261	12.87
19	A	1310	1234	115.02
20	A	1243	1172	32.16
21	A	1215	1145	77.93
22	A	1199	1130	51.31
23	A	1046	986	2.68
24	A	1001	943	6.51
25	A	988	931	11.09
26	A	876	826	7.61
27	A	549	517	33.97
28	A	526	496	166.00
29	A	416	392	7.45
30	A	352	332	41.51
31	A	303	285	75.59
32	A	210	198	2.61
33	A	117	110	1.56

Unscaled Zero Point Vibrational Energy (zpe) 27122.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 25554.7 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 MP2=FULL/6-31G*

A	B	C
0.25629	0.13302	0.09688

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability