All results from a given calculation for CH₃CH₂OH (Ethanol)

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-154.744294
Energy at 298.15K	-154.750976
HF Energy	-154.142636
Nuclear repulsion energy	82.068416

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 MP2/cc-pVTZ

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'	3867	3672	34.48	90.62	0.25	0.41
2	A'	3178	3018	19.78	53.31	0.75	0.86
3	A'	3086	2930	12.73	141.73	0.01	0.01
4	A'	3043	2889	59.22	124.41	0.08	0.15
5	A'	1549	1471	1.20	3.18	0.71	0.83
6	A'	1519	1442	2.52	10.94	0.75	0.86
7	A'	1469	1395	11.33	3.08	0.30	0.46
8	A'	1406	1335	2.61	0.12	0.46	0.63
9	A'	1281	1216	65.08	2.11	0.74	0.85
10	A'	1128	1071	35.79	5.24	0.57	0.72
11	A'	1058	1004	45.96	4.96	0.13	0.23
12	A'	918	871	11.72	5.07	0.26	0.42
13	A'	417	396	10.46	0.26	0.67	0.80
14	A"	3183	3023	22.09	39.66	0.75	0.86
15	A"	3085	2929	43.41	86.48	0.75	0.86
16	A"	1500	1424	5.59	7.18	0.75	0.86
17	A"	1316	1249	0.01	5.94	0.75	0.86
18	A"	1192	1132	3.69	0.94	0.75	0.86
19	A"	826	784	0.04	0.06	0.75	0.86
20	A"	291	277	73.06	1.98	0.75	0.86
21	A"	244	231	42.42	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17777.5 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 16879.7 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/cc-pVTZ

A	B	C
1.17321	0.31619	0.27455

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.402	0.000
C2	0.000	0.557	0.000
O3	-1.191	-0.223	0.000
H4	-1.937	0.382	0.000
H5	2.110	0.143	0.000
H6	1.131	-1.036	0.882
H7	1.131	-1.036	-0.882
H8	0.044	1.200	0.883
H9	0.044	1.200	-0.883

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5101	2.3645	3.2015	1.0885	1.0876	1.0876	2.1459	2.1459
C2	1.5101		1.4232	1.9450	2.1499	2.1437	2.1437	1.0935	1.0935
O3	2.3645	1.4232		0.9606	3.3205	2.6133	2.6133	2.0808	2.0808
H4	3.2015	1.9450	0.9606		4.0539	3.4931	3.4931	2.3186	2.3186
H5	1.0885	2.1499	3.3205	4.0539		1.7684	1.7684	2.4826	2.4826
H6	1.0876	2.1437	2.6133	3.4931	1.7684		1.7645	2.4862	3.0493
H7	1.0876	2.1437	2.6133	3.4931	1.7684	1.7645		3.0493	2.4862
H8	2.1459	1.0935	2.0808	2.3186	2.4826	2.4862	3.0493		1.7667
H9	2.1459	1.0935	2.0808	2.3186	2.4826	3.0493	2.4862	1.7667

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	107.392		C1	C2	H8	109.986
C1	C2	H9	109.986		C2	C1	H5	110.606
C2	C1	H6	110.162		C2	C1	H7	110.162
C2	O3	H4	107.778		O3	C2	H8	110.860
O3	C2	H9	110.860		H5	C1	H6	108.714
H5	C1	H7	108.714		H6	C1	H7	108.429
H8	C2	H9	107.767

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-154.744186
Energy at 298.15K
HF Energy	-154.142275
Nuclear repulsion energy	81.890903

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 MP2/cc-pVTZ

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	3858	3663	27.91
2	A	3178	3017	23.75
3	A	3162	3002	39.95
4	A	3140	2982	4.80
5	A	3072	2917	12.51
6	A	3058	2903	55.74
7	A	1538	1460	0.60
8	A	1512	1435	1.89
9	A	1505	1429	6.75
10	A	1432	1360	41.04
11	A	1406	1335	5.06
12	A	1388	1318	2.45
13	A	1294	1229	10.79
14	A	1150	1092	6.08
15	A	1105	1050	72.09
16	A	1076	1022	45.31
17	A	902	857	9.61
18	A	812	771	2.48
19	A	422	401	13.71
20	A	288	274	99.06
21	A	273	260	11.13

Unscaled Zero Point Vibrational Energy (zpe) 17785.0 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 16886.9 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/cc-pVTZ

A	B	C
1.15147	0.30923	0.27279

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.207	-0.241	-0.022
C2	-0.080	0.558	0.047
O3	-1.235	-0.258	-0.107
H4	-1.224	-0.902	0.606
H5	2.074	0.414	0.049
H6	1.261	-0.957	0.798
H7	1.259	-0.790	-0.960
H8	-0.124	1.275	-0.770
H9	-0.125	1.124	0.982

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5158	2.4431	2.5966	1.0894	1.0902	1.0877	2.1504	2.1545
C2	1.5158		1.4223	1.9376	2.1587	2.1578	2.1505	1.0877	1.0935
O3	2.4431	1.4223		0.9612	3.3802	2.7454	2.6895	2.0057	2.0799
H4	2.5966	1.9376	0.9612		3.5949	2.4933	2.9383	2.8007	2.3357
H5	1.0894	2.1587	3.3802	3.5949		1.7614	1.7698	2.4980	2.4912
H6	1.0902	2.1578	2.7454	2.4933	1.7614		1.7651	3.0585	2.5067
H7	1.0877	2.1505	2.6895	2.9383	1.7698	1.7651		2.4926	3.0573
H8	2.1504	1.0877	2.0057	2.8007	2.4980	3.0585	2.4926		1.7578
H9	2.1545	1.0935	2.0799	2.3357	2.4912	2.5067	3.0573	1.7578

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	112.477		C1	C2	H8	110.297
C1	C2	H9	110.272		C2	C1	H5	110.849
C2	C1	H6	110.732		C2	C1	H7	110.299
C2	O3	H4	107.178		O3	C2	H8	105.313
O3	C2	H9	110.857		H5	C1	H6	107.822
H5	C1	H7	108.767		H6	C1	H7	108.286
H8	C2	H9	107.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability