All results from a given calculation for C₃H₇OH (1-Propanol)

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-193.743531
Energy at 298.15K	-193.752488
Nuclear repulsion energy	129.984372

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 QCISD(T)/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'	3735	3583
2	A'	3128	3001
3	A'	3059	2935
4	A'	3045	2921
5	A'	2987	2865
6	A'	1574	1510
7	A'	1552	1489
8	A'	1539	1476
9	A'	1496	1435
10	A'	1458	1399
11	A'	1379	1323
12	A'	1289	1237
13	A'	1120	1074
14	A'	1096	1052
15	A'	1066	1023
16	A'	909	872
17	A'	462	443
18	A'	278	267
19	A"	3121	2994
20	A"	3098	2972
21	A"	3019	2896
22	A"	1545	1482
23	A"	1341	1287
24	A"	1291	1239
25	A"	1212	1163
26	A"	920	882
27	A"	777	745
28	A"	289	277
29	A"	237	228
30	A"	131	126

Unscaled Zero Point Vibrational Energy (zpe) 24076.0 cm^-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 23096.1 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 QCISD(T)/6-31G*

A	B	C
0.87837	0.12658	0.11801

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

Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	1.233	0.000
C2	0.000	0.739	0.000
C3	0.092	-0.779	0.000
O4	1.481	-1.126	0.000
H5	-1.493	2.330	0.000
H6	-1.990	0.876	0.888
H7	-1.990	0.876	-0.888
H8	0.536	1.117	0.883
H9	0.536	1.117	-0.883
H10	-0.419	-1.186	0.891
H11	-0.419	-1.186	-0.891
H12	1.540	-2.097	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5315	2.5350	3.7622	1.0977	1.0993	1.0993	2.1758	2.1758	2.7762	2.7762	4.4758
C2	1.5315		1.5211	2.3819	2.1815	2.1838	2.1838	1.0995	1.0995	2.1626	2.1626	3.2280
C3	2.5350	1.5211		1.4312	3.4897	2.8047	2.8047	2.1379	2.1379	1.1054	1.1054	1.9584
O4	3.7622	2.3819	1.4312		4.5594	4.1046	4.1046	2.5896	2.5896	2.0996	2.0996	0.9729
H5	1.0977	2.1815	3.4897	4.5594		1.7746	1.7746	2.5229	2.5229	3.7826	3.7826	5.3668
H6	1.0993	2.1838	2.8047	4.1046	1.7746		1.7764	2.5373	3.0943	2.5925	3.1444	4.7009
H7	1.0993	2.1838	2.8047	4.1046	1.7746	1.7764		3.0943	2.5373	3.1444	2.5925	4.7009
H8	2.1758	1.0995	2.1379	2.5896	2.5229	2.5373	3.0943		1.7658	2.4932	3.0600	3.4817
H9	2.1758	1.0995	2.1379	2.5896	2.5229	3.0943	2.5373	1.7658		3.0600	2.4932	3.4817
H10	2.7762	2.1626	1.1054	2.0996	3.7826	2.5925	3.1444	2.4932	3.0600		1.7824	2.3379
H11	2.7762	2.1626	1.1054	2.0996	3.7826	3.1444	2.5925	3.0600	2.4932	1.7824		2.3379
H12	4.4758	3.2280	1.9584	0.9729	5.3668	4.7009	4.7009	3.4817	3.4817	2.3379	2.3379

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.288		C1	C2	H8	110.504
C1	C2	H9	110.504		C2	C1	H5	111.066
C2	C1	H6	111.159		C2	C1	H7	111.159
C2	C3	O4	107.530		C2	C3	H10	109.844
C2	C3	H11	109.844		C3	C2	H8	108.260
C3	C2	H9	108.260		C3	O4	H12	107.566
O4	C3	H10	111.085		O4	C3	H11	111.085
H5	C1	H6	107.748		H5	C1	H7	107.748
H6	C1	H7	107.800		H8	C2	H9	106.832
H10	C3	H11	107.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-193.744161
Energy at 298.15K
HF Energy	-193.108348
Nuclear repulsion energy	132.370619

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 QCISD(T)/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	3738	3586
2	A	3151	3023
3	A	3120	2993
4	A	3090	2964
5	A	3051	2926
6	A	3047	2923
7	A	3024	2901
8	A	2990	2868
9	A	1570	1506
10	A	1553	1490
11	A	1539	1476
12	A	1527	1465
13	A	1487	1426
14	A	1456	1397
15	A	1410	1352
16	A	1350	1295
17	A	1288	1236
18	A	1278	1226
19	A	1188	1140
20	A	1142	1095
21	A	1100	1055
22	A	1006	965
23	A	945	907
24	A	889	853
25	A	788	756
26	A	486	466
27	A	337	323
28	A	261	250
29	A	236	226
30	A	145	140

Unscaled Zero Point Vibrational Energy (zpe) 24095.0 cm^-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 23114.4 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 QCISD(T)/6-31G*

A	B	C
0.47327	0.17195	0.14479

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

Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.519	0.132
C2	-0.634	0.646	-0.293
C3	0.767	0.551	0.295
O4	1.372	-0.641	-0.221
H5	-2.530	-0.432	-0.316
H6	-1.652	-0.540	1.225
H7	-1.093	-1.474	-0.180
H8	-0.543	0.673	-1.389
H9	-1.078	1.604	0.019
H10	0.709	0.518	1.398
H11	1.357	1.442	0.016
H12	2.247	-0.732	0.195

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5309	2.5409	2.9271	1.0982	1.0997	1.0959	2.1706	2.1746	2.7747	3.4933	3.7847
C2	1.5309		1.5221	2.3839	2.1815	2.1784	2.1714	1.1000	1.1014	2.1632	2.1661	3.2299
C3	2.5409	1.5221		1.4326	3.4947	2.8118	2.7900	2.1371	2.1419	1.1054	1.1044	1.9608
O4	2.9271	2.3839	1.4326		3.9089	3.3527	2.6015	2.6001	3.3313	2.0981	2.0967	0.9728
H5	1.0982	2.1815	3.4947	3.9089		1.7771	1.7808	2.5141	2.5238	3.7861	4.3281	4.8137
H6	1.0997	2.1784	2.8118	3.3527	1.7771		1.7772	3.0874	2.5263	2.5926	3.8003	4.0367
H7	1.0959	2.1714	2.7900	2.6015	1.7808	1.7772		2.5243	3.0845	3.1149	3.8132	3.4412
H8	2.1706	1.1000	2.1371	2.6001	2.5141	3.0874	2.5243		1.7702	3.0595	2.4849	3.5025
H9	2.1746	1.1014	2.1419	3.3313	2.5238	2.5263	3.0845	1.7702		2.5051	2.4396	4.0667
H10	2.7747	2.1632	1.1054	2.0981	3.7861	2.5926	3.1149	3.0595	2.5051		1.7849	2.3180
H11	3.4933	2.1661	1.1044	2.0967	4.3281	3.8003	3.8132	2.4849	2.4396	1.7849		2.3559
H12	3.7847	3.2299	1.9608	0.9728	4.8137	4.0367	3.4412	3.5025	4.0667	2.3180	2.3559

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.664		C1	C2	H8	110.106
C1	C2	H9	110.338		C2	C1	H5	111.080
C2	C1	H6	110.744		C2	C1	H7	110.416
C2	C3	O4	107.531		C2	C3	H10	109.814
C2	C3	H11	110.100		C3	C2	H8	108.102
C3	C2	H9	108.395		C3	O4	H12	107.674
O4	C3	H10	110.856		O4	C3	H11	110.805
H5	C1	H6	107.906		H5	C1	H7	108.507
H6	C1	H7	108.083		H8	C2	H9	107.046
H10	C3	H11	107.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability