All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-134.523021
Energy at 298.15K	-134.531174
HF Energy	-134.189835
Nuclear repulsion energy	81.717473

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 CCD/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'	3504	3362	1.18
2	A'	3086	2961	47.66
3	A'	3027	2905	32.48
4	A'	3007	2886	24.16
5	A'	1748	1677	26.46
6	A'	1556	1493	3.24
7	A'	1543	1480	0.08
8	A'	1466	1406	3.52
9	A'	1425	1367	8.72
10	A'	1174	1126	14.34
11	A'	1077	1033	15.64
12	A'	904	868	16.12
13	A'	757	727	279.64
14	A'	407	391	10.57
15	A"	3614	3468	0.20
16	A"	3090	2964	71.76
17	A"	3061	2937	3.07
18	A"	1549	1486	6.09
19	A"	1409	1351	0.07
20	A"	1314	1261	0.02
21	A"	1026	985	0.53
22	A"	790	758	0.92
23	A"	297	285	50.51
24	A"	261	251	15.12

Unscaled Zero Point Vibrational Energy (zpe) 20545.5 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 19713.4 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 CCD/6-31G

A	B	C
1.04830	0.28251	0.25331

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

Geometric Data calculated at CCD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.313	-0.108	0.000
C2	0.000	0.580	0.000
C3	1.241	-0.351	0.000
H4	2.177	0.232	0.000
H5	1.238	-1.000	0.893
H6	1.238	-1.000	-0.893
H7	0.028	1.238	-0.884
H8	0.028	1.238	0.884
H9	-1.480	-0.662	0.838
H10	-1.480	-0.662	-0.838

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4823	2.5654	3.5071	2.8469	2.8469	2.0958	2.0958	1.0187	1.0187
C2	1.4823		1.5511	2.2049	2.1968	2.1968	1.1029	1.1029	2.1059	2.1059
C3	2.5654	1.5511		1.1035	1.1038	1.1038	2.1863	2.1863	2.8637	2.8637
H4	3.5071	2.2049	1.1035		1.7879	1.7879	2.5329	2.5329	3.8572	3.8572
H5	2.8469	2.1968	1.1038	1.7879		1.7868	3.1039	2.5445	2.7398	3.2408
H6	2.8469	2.1968	1.1038	1.7879	1.7868		2.5445	3.1039	3.2408	2.7398
H7	2.0958	1.1029	2.1863	2.5329	3.1039	2.5445		1.7684	2.9752	2.4263
H8	2.0958	1.1029	2.1863	2.5329	2.5445	3.1039	1.7684		2.4263	2.9752
H9	1.0187	2.1059	2.8637	3.8572	2.7398	3.2408	2.9752	2.4263		1.6766
H10	1.0187	2.1059	2.8637	3.8572	3.2408	2.7398	2.4263	2.9752	1.6766

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.481		N1	C2	H7	107.414
N1	C2	H8	107.414		C2	N1	H9	113.409
C2	N1	H10	113.409		C2	C3	H4	111.203
C2	C3	H5	110.546		C2	C3	H6	110.546
C3	C2	H7	109.778		C3	C2	H8	109.778
H4	C3	H5	108.185		H4	C3	H6	108.185
H5	C3	H6	108.070		H7	C2	H8	106.578
H9	N1	H10	110.761

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-134.522566
Energy at 298.15K
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 CCD/6-31G

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G

A	B	C
1.04830	0.28251	0.25331

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

Geometric Data calculated at CCD/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability