All results from a given calculation for CH₃CH₂NH₂ (Ethylamine)

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-24.729300
Energy at 298.15K	-24.737601
Nuclear repulsion energy	50.120990

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 HF/CEP-121G*

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'	3709	3351	1.14
2	A'	3235	2923	99.55
3	A'	3201	2892	37.16
4	A'	3165	2859	42.74
5	A'	1839	1662	34.68
6	A'	1638	1479	1.11
7	A'	1618	1462	0.29
8	A'	1548	1398	13.00
9	A'	1502	1357	23.72
10	A'	1233	1114	14.87
11	A'	1147	1036	54.96
12	A'	977	882	153.10
13	A'	937	846	25.25
14	A'	424	383	7.96
15	A"	3789	3423	0.32
16	A"	3250	2936	127.20
17	A"	3219	2908	4.70
18	A"	1623	1466	5.72
19	A"	1505	1360	0.05
20	A"	1375	1242	0.24
21	A"	1077	973	1.19
22	A"	827	747	0.01
23	A"	306	276	39.51
24	A"	258	233	21.90

Unscaled Zero Point Vibrational Energy (zpe) 21700.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 19603.8 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 HF/CEP-121G*

A	B	C
1.06847	0.29134	0.25997

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.318	-0.051	0.000
C2	0.000	0.591	0.000
C3	1.201	-0.368	0.000
H4	2.141	0.181	0.000
H5	1.188	-1.009	0.880
H6	1.188	-1.009	-0.880
H7	0.051	1.240	-0.871
H8	0.051	1.240	0.871
H9	-1.416	-0.643	0.805
H10	-1.416	-0.643	-0.805

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4660	2.5382	3.4663	2.8233	2.8233	2.0735	2.0735	1.0042	1.0042
C2	1.4660		1.5367	2.1797	2.1787	2.1787	1.0873	1.0873	2.0436	2.0436
C3	2.5382	1.5367		1.0888	1.0889	1.0889	2.1600	2.1600	2.7514	2.7514
H4	3.4663	2.1797	1.0888		1.7604	1.7604	2.4993	2.4993	3.7386	3.7386
H5	2.8233	2.1787	1.0889	1.7604		1.7601	3.0687	2.5202	2.6305	3.1233
H6	2.8233	2.1787	1.0889	1.7604	1.7601		2.5202	3.0687	3.1233	2.6305
H7	2.0735	1.0873	2.1600	2.4993	3.0687	2.5202		1.7417	2.9168	2.3879
H8	2.0735	1.0873	2.1600	2.4993	2.5202	3.0687	1.7417		2.3879	2.9168
H9	1.0042	2.0436	2.7514	3.7386	2.6305	3.1233	2.9168	2.3879		1.6108
H10	1.0042	2.0436	2.7514	3.7386	3.1233	2.6305	2.3879	2.9168	1.6108

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	115.391		N1	C2	H7	107.684
N1	C2	H8	107.684		C2	N1	H9	110.246
C2	N1	H10	110.246		C2	C3	H4	111.094
C2	C3	H5	111.006		C2	C3	H6	111.006
C3	C2	H7	109.622		C3	C2	H8	109.622
H4	C3	H5	107.874		H4	C3	H6	107.874
H5	C3	H6	107.841		H7	C2	H8	106.447
H9	N1	H10	106.645

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.738
2	C	-0.137
3	C	-0.487
4	H	0.159
5	H	0.140
6	H	0.140
7	H	0.150
8	H	0.150
9	H	0.311
10	H	0.311

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

	x	y	z	Total
	1.082	-1.070	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.932	-0.029	-0.043
y	-0.029	4.531	-0.100
z	-0.043	-0.100	4.226

<r²> (average value of r²) Ų

<r2>	51.488
(<r2>)1/2	7.176

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-24.729693
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 HF/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G*

A	B	C
1.06847	0.29134	0.25997

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability