All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-134.985860
Energy at 298.15K	-134.993984
Nuclear repulsion energy	82.109350

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 PBEPBE/cc-pVDZ

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'	3347	3328	4.76
2	A'	3034	3017	41.17
3	A'	2957	2940	36.07
4	A'	2951	2934	29.90
5	A'	1601	1592	12.66
6	A'	1428	1420	1.47
7	A'	1408	1399	0.01
8	A'	1341	1333	10.11
9	A'	1317	1309	15.47
10	A'	1130	1123	6.36
11	A'	1048	1042	28.01
12	A'	884	879	93.98
13	A'	857	852	56.53
14	A'	389	386	5.16
15	A"	3424	3404	1.52
16	A"	3038	3020	46.73
17	A"	2993	2976	12.75
18	A"	1416	1408	7.98
19	A"	1346	1338	0.01
20	A"	1222	1215	0.12
21	A"	977	972	1.13
22	A"	757	753	1.79
23	A"	311	310	34.76
24	A"	257	256	6.71

Unscaled Zero Point Vibrational Energy (zpe) 19716.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 19601.7 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 PBEPBE/cc-pVDZ

A	B	C
1.05223	0.28855	0.25786

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.320	-0.071	0.000
C2	0.000	0.574	0.000
C3	1.215	-0.364	0.000
H4	2.173	0.199	0.000
H5	1.212	-1.021	0.896
H6	1.212	-1.021	-0.896
H7	0.048	1.245	-0.886
H8	0.048	1.245	0.886
H9	-1.371	-0.705	0.813
H10	-1.371	-0.705	-0.813

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4684	2.5511	3.5025	2.8485	2.8485	2.0937	2.0937	1.0326	1.0326
C2	1.4684		1.5344	2.2046	2.1942	2.1942	1.1124	1.1124	2.0437	2.0437
C3	2.5511	1.5344		1.1111	1.1113	1.1113	2.1758	2.1758	2.7322	2.7322
H4	3.5025	2.2046	1.1111		1.7932	1.7932	2.5286	2.5286	3.7467	3.7467
H5	2.8485	2.1942	1.1113	1.7932		1.7921	3.1088	2.5474	2.6036	3.1133
H6	2.8485	2.1942	1.1113	1.7932	1.7921		2.5474	3.1088	3.1133	2.6036
H7	2.0937	1.1124	2.1758	2.5286	3.1088	2.5474		1.7721	2.9498	2.4124
H8	2.0937	1.1124	2.1758	2.5286	2.5474	3.1088	1.7721		2.4124	2.9498
H9	1.0326	2.0437	2.7322	3.7467	2.6036	3.1133	2.9498	2.4124		1.6261
H10	1.0326	2.0437	2.7322	3.7467	3.1133	2.6036	2.4124	2.9498	1.6261

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	116.320		N1	C2	H7	107.640
N1	C2	H8	107.640		C2	N1	H9	108.339
C2	N1	H10	108.339		C2	C3	H4	111.896
C2	C3	H5	111.056		C2	C3	H6	111.056
C3	C2	H7	109.552		C3	C2	H8	109.552
H4	C3	H5	107.581		H4	C3	H6	107.581
H5	C3	H6	107.468		H7	C2	H8	105.589
H9	N1	H10	103.876

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.174
2	C	-0.032
3	C	-0.077
4	H	0.025
5	H	0.026
6	H	0.026
7	H	0.032
8	H	0.032
9	H	0.072
10	H	0.072

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

	x	y	z	Total
	0.748	-0.934	0.000	1.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -23.609 2.384 0.000 y 2.384 -20.270 0.000 z 0.000 0.000 -19.340

Traceless   x y z x -3.804 2.384 0.000 y 2.384 1.204 0.000 z 0.000 0.000 2.600

Polar 3z2-r2 5.200 x2-y2 -3.339 xy 2.384 xz 0.000 yz 0.000

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

	x	y	z
x	5.331	0.189	0.000
y	0.189	4.764	0.000
z	0.000	0.000	4.655

<r²> (average value of r²) Ų

<r2>	59.144
(<r2>)1/2	7.691

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-134.984738
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 PBEPBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ

A	B	C
1.05223	0.28855	0.25786

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability