All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-135.231459
Energy at 298.15K	-135.239596
HF Energy	-135.231459
Nuclear repulsion energy	82.747379

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 B3LYPultrafine/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'	3477	3361	1.49
2	A'	3075	2972	50.53
3	A'	3023	2922	35.19
4	A'	3012	2911	23.61
5	A'	1661	1606	20.18
6	A'	1507	1457	2.17
7	A'	1488	1438	0.19
8	A'	1407	1360	6.28
9	A'	1382	1336	13.05
10	A'	1146	1108	9.48
11	A'	1055	1020	26.98
12	A'	893	864	50.88
13	A'	847	819	129.36
14	A'	400	387	6.28
15	A"	3553	3435	0.00
16	A"	3080	2978	62.25
17	A"	3046	2944	5.40
18	A"	1494	1444	7.21
19	A"	1389	1343	0.04
20	A"	1272	1230	0.09
21	A"	1007	974	0.75
22	A"	779	753	1.06
23	A"	283	274	29.16
24	A"	250	242	13.57

Unscaled Zero Point Vibrational Energy (zpe) 20263.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 19588.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
1.07225	0.29087	0.26010

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.308	-0.086	0.000
C2	0.000	0.572	0.000
C3	1.216	-0.356	0.000
H4	2.150	0.212	0.000
H5	1.216	-0.999	0.882
H6	1.216	-0.999	-0.882
H7	0.040	1.228	-0.873
H8	0.040	1.228	0.873
H9	-1.400	-0.686	0.812
H10	-1.400	-0.686	-0.812

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4644	2.5386	3.4710	2.8257	2.8257	2.0749	2.0749	1.0138	1.0138
C2	1.4644		1.5296	2.1801	2.1743	2.1743	1.0925	1.0925	2.0498	2.0498
C3	2.5386	1.5296		1.0927	1.0924	1.0924	2.1573	2.1573	2.7585	2.7585
H4	3.4710	2.1801	1.0927		1.7657	1.7657	2.4998	2.4998	3.7503	3.7503
H5	2.8257	2.1743	1.0924	1.7657		1.7649	3.0703	2.5191	2.6351	3.1319
H6	2.8257	2.1743	1.0924	1.7657	1.7649		2.5191	3.0703	3.1319	2.6351
H7	2.0749	1.0925	2.1573	2.4998	3.0703	2.5191		1.7455	2.9282	2.3960
H8	2.0749	1.0925	2.1573	2.4998	2.5191	3.0703	1.7455		2.3960	2.9282
H9	1.0138	2.0498	2.7585	3.7503	2.6351	3.1319	2.9282	2.3960		1.6233
H10	1.0138	2.0498	2.7585	3.7503	3.1319	2.6351	2.3960	2.9282	1.6233

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.951		N1	C2	H7	107.594
N1	C2	H8	107.594		C2	N1	H9	110.289
C2	N1	H10	110.289		C2	C3	H4	111.389
C2	C3	H5	110.943		C2	C3	H6	110.943
C3	C2	H7	109.593		C3	C2	H8	109.593
H4	C3	H5	107.819		H4	C3	H6	107.819
H5	C3	H6	107.772		H7	C2	H8	106.044
H9	N1	H10	106.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.320
2	C	-0.083
3	C	-0.281
4	H	0.085
5	H	0.083
6	H	0.083
7	H	0.092
8	H	0.092
9	H	0.125
10	H	0.125

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.835	-0.879	0.000	1.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -24.011 2.505 0.014 y 2.505 -20.618 -0.006 z 0.014 -0.006 -19.342

Traceless   x y z x -4.032 2.505 0.014 y 2.505 1.059 -0.006 z 0.014 -0.006 2.973

Polar 3z2-r2 5.945 x2-y2 -3.394 xy 2.505 xz 0.014 yz -0.006

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	5.719	0.093	0.001
y	0.093	5.109	-0.000
z	0.001	-0.000	4.915

<r²> (average value of r²) Ų

<r2>	58.846
(<r2>)1/2	7.671

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-135.231219
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 B3LYPultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ

A	B	C
1.07225	0.29087	0.26010

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability