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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-267.955707
Energy at 298.15K	-267.966372
Nuclear repulsion energy	195.700953

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 CBS-Q

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	4126	4126	45.28
2	A	4096	4096	110.77
3	A	3257	3257	68.38
4	A	3249	3249	61.02
5	A	3209	3209	87.35
6	A	3194	3194	23.29
7	A	3167	3167	66.35
8	A	3144	3144	70.43
9	A	1668	1668	1.88
10	A	1654	1654	0.07
11	A	1611	1611	11.42
12	A	1599	1599	49.08
13	A	1587	1587	64.69
14	A	1525	1525	7.09
15	A	1506	1506	0.50
16	A	1428	1428	42.09
17	A	1396	1396	8.38
18	A	1333	1333	9.91
19	A	1306	1306	129.70
20	A	1238	1238	28.62
21	A	1212	1212	65.76
22	A	1194	1194	54.59
23	A	1040	1040	2.46
24	A	995	995	7.19
25	A	980	980	9.79
26	A	874	874	7.47
27	A	548	548	83.08
28	A	534	534	138.30
29	A	416	416	8.07
30	A	356	356	67.53
31	A	312	312	59.07
32	A	209	209	3.39
33	A	119	119	1.61

Unscaled Zero Point Vibrational Energy (zpe) 27040.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 27040.4 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 CBS-Q

A	B	C
0.25647	0.13227	0.09657

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.032	-0.340
C2	1.301	0.457	0.155
C3	-1.248	0.399	0.316
H4	-0.091	0.903	-1.418
H5	-0.012	2.104	-0.138
O6	1.296	-0.937	-0.060
O7	-1.519	-0.888	-0.152
H8	2.098	-1.324	0.248
H9	-0.725	-1.397	-0.116
H10	2.135	0.917	-0.375
H11	1.423	0.669	1.218
H12	-1.127	0.402	1.403
H13	-2.127	0.995	0.091

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5220	1.5306	1.0882	1.0903	2.3843	2.4441	3.2210	2.5402	2.1565	2.1537	2.1593	2.1529
C2	1.5220		2.5546	2.1467	2.1268	1.4102	3.1387	1.9527	2.7593	1.0901	1.0914	2.7303	3.4709
C3	1.5306	2.5546		2.1440	2.1538	2.8982	1.3959	3.7640	1.9205	3.4913	2.8326	1.0940	1.0857
H4	1.0882	2.1467	2.1440		1.7571	2.6740	2.6162	3.5384	2.7174	2.4579	3.0490	3.0461	2.5359
H5	1.0903	2.1268	2.1538	1.7571		3.3113	3.3496	4.0434	3.5731	2.4643	2.4413	2.5520	2.3994
O6	2.3843	1.4102	2.8982	2.6740	3.3113		2.8167	0.9419	2.0733	2.0595	2.0566	3.1312	3.9339
O7	2.4441	3.1387	1.3959	2.6162	3.3496	2.8167		3.6646	0.9442	4.0812	3.5995	2.0581	1.9934
H8	3.2210	1.9527	3.7640	3.5384	4.0434	0.9419	3.6646		2.8469	2.3263	2.3166	3.8355	4.8221
H9	2.5402	2.7593	1.9205	2.7174	3.5731	2.0733	0.9442	2.8469		3.6880	3.2656	2.3891	2.7808
H10	2.1565	1.0901	3.4913	2.4579	2.4643	2.0595	4.0812	2.3263	3.6880		1.7627	3.7502	4.2883
H11	2.1537	1.0914	2.8326	3.0490	2.4413	2.0566	3.5995	2.3166	3.2656	1.7627		2.5706	3.7398
H12	2.1593	2.7303	1.0940	3.0461	2.5520	3.1312	2.0581	3.8355	2.3891	3.7502	2.5706		1.7535
H13	2.1529	3.4709	1.0857	2.5359	2.3994	3.9339	1.9934	4.8221	2.7808	4.2883	3.7398	1.7535

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	108.747		C1	C2	H10	110.194
C1	C2	H11	109.896		C1	C3	O7	113.185
C1	C3	H12	109.597		C1	C3	H13	109.581
C2	C1	C3	113.626		C2	C1	H4	109.539
C2	C1	H5	107.862		C2	O6	H8	110.661
C3	C1	H4	108.732		C3	C1	H5	109.383
C3	O7	H9	108.771		H4	C1	H5	107.525
O6	C2	H10	110.260		O6	C2	H11	109.940
O7	C3	H12	110.918		O7	C3	H13	106.211
H10	C2	H11	107.798		H12	C3	H13	107.118

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-269.134608
Energy at 298.15K	-269.127543
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 CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q

A	B	C
0.25647	0.13227	0.09657

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability