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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-133.779567
Energy at 298.15K	-133.784978
HF Energy	-133.779567
Nuclear repulsion energy	70.418890

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3303	7.88
2	A'	3098	3055	9.42
3	A'	2977	2937	8.51
4	A'	2917	2878	75.92
5	A'	1690	1667	62.78
6	A'	1432	1412	12.43
7	A'	1397	1378	17.50
8	A'	1343	1324	11.64
9	A'	1244	1227	37.51
10	A'	1029	1015	27.16
11	A'	909	897	7.14
12	A'	474	467	15.80
13	A"	3040	2999	12.24
14	A"	1441	1422	8.99
15	A"	1087	1072	8.70
16	A"	1042	1028	8.64
17	A"	660	650	53.03
18	A"	198	195	0.49

Unscaled Zero Point Vibrational Energy (zpe) 14663.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 14462.4 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 PBEPBE/6-31G**

A	B	C
1.74980	0.32387	0.28805

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	-0.631	0.000
C2	0.000	0.453	0.000
N3	1.253	0.176	0.000
H4	-0.554	-1.618	0.000
H5	-1.692	-0.542	0.885
H6	-1.692	-0.542	-0.885
H7	-0.403	1.489	0.000
H8	1.801	1.051	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5012	2.4285	1.0995	1.1044	1.1044	2.2137	3.3003
C2	1.5012		1.2830	2.1440	2.1536	2.1536	1.1117	1.8979
N3	2.4285	1.2830		2.5455	3.1577	3.1577	2.1133	1.0335
H4	1.0995	2.1440	2.5455		1.7996	1.7996	3.1112	3.5597
H5	1.1044	2.1536	3.1577	1.7996		1.7706	2.5639	3.9404
H6	1.1044	2.1536	3.1577	1.7996	1.7706		2.5639	3.9404
H7	2.2137	1.1117	2.1133	3.1112	2.5639	2.5639		2.2469
H8	3.3003	1.8979	1.0335	3.5597	3.9404	3.9404	2.2469

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.250	C1	C2	H7	115.014
C2	C1	H4	110.105	C2	C1	H5	110.567
C2	C1	H6	110.567	C2	N3	H8	109.559
N3	C2	H7	123.737	H4	C1	H5	109.483
H4	C1	H6	109.483	H5	C1	H6	106.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	0.100
3	N	-0.448
4	H	0.151
5	H	0.139
6	H	0.139
7	H	0.087
8	H	0.230

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

	x	y	z	Total
	-1.370	1.305	0.000	1.892
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.293	2.493	0.000
y	2.493	-17.614	0.000
z	0.000	0.000	-19.504

Traceless
	x	y	z
x	-0.734	2.493	0.000
y	2.493	1.785	0.000
z	0.000	0.000	-1.051

Polar
3z²-r²	-2.102
x²-y²	-1.679
xy	2.493
xz	0.000
yz	0.000

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

	x	y	z
x	5.832	0.397	0.000
y	0.397	4.309	0.000
z	0.000	0.000	2.809

<r²> (average value of r²) Å²

<r²>	50.569
(<r²>)^1/2	7.111

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-133.779246
Energy at 298.15K	-133.784629
HF Energy	-133.779246
Nuclear repulsion energy	70.311393

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3253	15.94
2	A'	3071	3029	22.05
3	A'	3001	2960	33.63
4	A'	2971	2930	8.64
5	A'	1688	1665	58.99
6	A'	1440	1421	25.46
7	A'	1394	1375	23.27
8	A'	1350	1331	7.50
9	A'	1250	1233	53.76
10	A'	1039	1025	17.69
11	A'	889	877	5.67
12	A'	478	472	6.13
13	A"	3041	2999	9.44
14	A"	1433	1414	8.56
15	A"	1116	1101	42.54
16	A"	1037	1022	9.21
17	A"	663	654	6.31
18	A"	176	174	1.10

Unscaled Zero Point Vibrational Energy (zpe) 14666.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 14465.9 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/6-31G**

A	B	C
1.67991	0.32167	0.28433

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.027	-0.624	0.000
C2	0.000	0.479	0.000
N3	1.279	0.384	0.000
H4	-0.555	-1.620	0.000
H5	-1.683	-0.542	0.884
H6	-1.683	-0.542	-0.884
H7	-0.413	1.505	0.000
H8	1.546	-0.618	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5067	2.5163	1.1020	1.1045	1.1045	2.2152	2.5727
C2	1.5067		1.2822	2.1707	2.1581	2.1581	1.1061	1.8956
N3	2.5163	1.2822		2.7165	3.2270	3.2270	2.0293	1.0374
H4	1.1020	2.1707	2.7165		1.7937	1.7937	3.1277	2.3276
H5	1.1045	2.1581	3.2270	1.7937		1.7689	2.5658	3.3490
H6	1.1045	2.1581	3.2270	1.7937	1.7689		2.5658	3.3490
H7	2.2152	1.1061	2.0293	3.1277	2.5658	2.5658		2.8888
H8	2.5727	1.8956	1.0374	2.3276	3.3490	3.3490	2.8888

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.735	C1	C2	H7	115.099
C2	C1	H4	111.695	C2	C1	H5	110.530
C2	C1	H6	110.530	C2	N3	H8	109.151
N3	C2	H7	116.165	H4	C1	H5	108.757
H4	C1	H6	108.757	H5	C1	H6	106.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	0.100
3	N	-0.443
4	H	0.128
5	H	0.148
6	H	0.148
7	H	0.112
8	H	0.218

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

	x	y	z	Total
	-1.956	-1.431	0.000	2.424
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.809	-2.983	0.000
y	-2.983	-18.790	0.000
z	0.000	0.000	-19.483

Traceless
	x	y	z
x	-1.672	-2.983	0.000
y	-2.983	1.356	0.000
z	0.000	0.000	0.316

Polar
3z²-r²	0.632
x²-y²	-2.018
xy	-2.983
xz	0.000
yz	0.000

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

	x	y	z
x	5.670	-0.073	0.000
y	-0.073	4.326	0.000
z	0.000	0.000	2.803

<r²> (average value of r²) Å²

<r²>	50.774
(<r²>)^1/2	7.126

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)