CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-23.486351
Energy at 298.15K	-23.491952
HF Energy	-23.486351
Nuclear repulsion energy	40.427835

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)
1	A'	3661	3340	7.09
2	A'	3286	2998	27.26
3	A'	3198	2918	58.70
4	A'	3148	2873	28.38
5	A'	1834	1673	78.14
6	A'	1618	1476	12.87
7	A'	1560	1424	20.55
8	A'	1528	1395	42.64
9	A'	1370	1250	33.86
10	A'	1158	1057	36.61
11	A'	997	910	5.86
12	A'	518	473	22.87
13	A"	3222	2940	43.11
14	A"	1619	1477	14.00
15	A"	1249	1140	3.54
16	A"	1189	1085	26.53
17	A"	759	693	86.42
18	A"	189	172	3.38

Unscaled Zero Point Vibrational Energy (zpe) 16052.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 14647.5 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
1.80242	0.32172	0.28741

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)
C1	-1.048	-0.631	0.000
C2	0.000	0.454	0.000
N3	1.250	0.183	0.000
H4	-0.573	-1.603	0.000
H5	-1.686	-0.544	0.877
H6	-1.686	-0.544	-0.877
H7	-0.369	1.477	0.000
H8	1.853	0.994	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5081	2.4374	1.0818	1.0877	1.0877	2.2146	3.3250
C2	1.5081		1.2785	2.1347	2.1460	2.1460	1.0878	1.9303
N3	2.4374	1.2785		2.5515	3.1485	3.1485	2.0721	1.0106
H4	1.0818	2.1347	2.5515		1.7690	1.7690	3.0865	3.5534
H5	1.0877	2.1460	3.1485	1.7690		1.7535	2.5663	3.9568
H6	1.0877	2.1460	3.1485	1.7690	1.7535		2.5663	3.9568
H7	2.2146	1.0878	2.0721	3.0865	2.5663	2.5663		2.2740
H8	3.3250	1.9303	1.0106	3.5534	3.9568	3.9568	2.2740

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.801	C1	C2	H7	116.163
C2	C1	H4	109.928	C2	C1	H5	110.477
C2	C1	H6	110.477	C2	N3	H8	114.456
N3	C2	H7	122.036	H4	C1	H5	109.245
H4	C1	H6	109.245	H5	C1	H6	107.420

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.479
2	C	-0.094
3	N	-0.265
4	H	0.179
5	H	0.154
6	H	0.154
7	H	0.118
8	H	0.234

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

	x	y	z	Total
	-1.676	1.887	0.000	2.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.139	3.135	0.000
y	3.135	-17.801	0.000
z	0.000	0.000	-20.193

Traceless
	x	y	z
x	-1.141	3.135	0.000
y	3.135	2.365	0.000
z	0.000	0.000	-1.224

Polar
3z²-r²	-2.447
x²-y²	-2.337
xy	3.135
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.958	0.075	0.000
y	0.075	3.943	0.000
z	0.000	0.000	3.059

<r²> (average value of r²) Å²

<r²>	44.334
(<r²>)^1/2	6.658

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-23.484425
Energy at 298.15K	-23.490007
HF Energy	-23.484425
Nuclear repulsion energy	40.465746

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)
1	A'	3625	3308	12.04
2	A'	3287	3000	57.56
3	A'	3244	2960	18.74
4	A'	3147	2872	22.73
5	A'	1818	1659	79.58
6	A'	1622	1480	29.74
7	A'	1558	1421	14.23
8	A'	1523	1390	4.56
9	A'	1370	1250	83.10
10	A'	1155	1054	38.50
11	A'	983	897	0.59
12	A'	516	471	12.11
13	A"	3233	2950	33.95
14	A"	1614	1473	13.00
15	A"	1255	1145	60.83
16	A"	1191	1086	22.63
17	A"	769	702	19.42
18	A"	177	162	0.96

Unscaled Zero Point Vibrational Energy (zpe) 16042.9 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 14639.2 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
1.67749	0.32380	0.28564

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)
C1	-1.034	-0.618	0.000
C2	0.000	0.490	0.000
N3	1.272	0.363	0.000
H4	-0.567	-1.599	0.000
H5	-1.672	-0.537	0.876
H6	-1.672	-0.537	-0.876
H7	-0.386	1.499	0.000
H8	1.597	-0.596	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5155	2.5060	1.0859	1.0869	1.0869	2.2144	2.6314
C2	1.5155		1.2782	2.1639	2.1491	2.1491	1.0806	1.9316
N3	2.5060	1.2782		2.6887	3.2010	3.2010	2.0096	1.0131
H4	1.0859	2.1639	2.6887		1.7650	1.7650	3.1030	2.3850
H5	1.0869	2.1491	3.2010	1.7650		1.7521	2.5633	3.3854
H6	1.0869	2.1491	3.2010	1.7650	1.7521		2.5633	3.3854
H7	2.2144	1.0806	2.0096	3.1030	2.5633	2.5633		2.8850
H8	2.6314	1.9316	1.0131	2.3850	3.3854	3.3854	2.8850

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.334	C1	C2	H7	116.070
C2	C1	H4	111.503	C2	C1	H5	110.258
C2	C1	H6	110.258	C2	N3	H8	114.423
N3	C2	H7	116.596	H4	C1	H5	108.648
H4	C1	H6	108.648	H5	C1	H6	107.414

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.523
2	C	-0.053
3	N	-0.273
4	H	0.149
5	H	0.167
6	H	0.167
7	H	0.146
8	H	0.221

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

	x	y	z	Total
	-2.456	-1.788	0.000	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.174	-4.136	0.000
y	-4.136	-19.369	0.000
z	0.000	0.000	-20.107

Traceless
	x	y	z
x	-2.436	-4.136	0.000
y	-4.136	1.772	0.000
z	0.000	0.000	0.664

Polar
3z²-r²	1.329
x²-y²	-2.805
xy	-4.136
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.801	-0.271	0.000
y	-0.271	3.962	0.000
z	0.000	0.000	3.017

<r²> (average value of r²) Å²

<r²>	44.233
(<r²>)^1/2	6.651

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)