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 BLYP/6-31+G**

	hartrees
Energy at 0K	-133.905474
Energy at 298.15K	-133.910861
HF Energy	-133.905475
Nuclear repulsion energy	70.167765

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3308	5.49
2	A'	3064	3048	12.78
3	A'	2954	2938	13.98
4	A'	2910	2895	80.37
5	A'	1651	1642	81.17
6	A'	1436	1428	19.46
7	A'	1389	1382	12.13
8	A'	1351	1343	13.38
9	A'	1238	1231	29.14
10	A'	1025	1020	30.00
11	A'	896	891	9.32
12	A'	477	474	17.62
13	A"	3001	2985	15.72
14	A"	1444	1436	11.25
15	A"	1078	1072	2.42
16	A"	1042	1037	14.87
17	A"	659	655	60.59
18	A"	182	181	1.47

Unscaled Zero Point Vibrational Energy (zpe) 14560.3 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14483.2 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 BLYP/6-31+G**

A	B	C
1.75501	0.31982	0.28500

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.045	-0.635	0.000
C2	0.000	0.452	0.000
N3	1.259	0.181	0.000
H4	-0.570	-1.627	0.000
H5	-1.699	-0.541	0.886
H6	-1.699	-0.541	-0.886
H7	-0.391	1.491	0.000
H8	1.817	1.051	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5086	2.4446	1.0995	1.1049	1.1049	2.2250	3.3218
C2	1.5086		1.2879	2.1557	2.1580	2.1580	1.1097	1.9126
N3	2.4446	1.2879		2.5712	3.1708	3.1708	2.1066	1.0335
H4	1.0995	2.1557	2.5712		1.7995	1.7995	3.1229	3.5867
H5	1.1049	2.1580	3.1708	1.7995		1.7720	2.5740	3.9593
H6	1.1049	2.1580	3.1708	1.7995	1.7720		2.5740	3.9593
H7	2.2250	1.1097	2.1066	3.1229	2.5740	2.5740		2.2505
H8	3.3218	1.9126	1.0335	3.5867	3.9593	3.9593	2.2505

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.692	C1	C2	H7	115.533
C2	C1	H4	110.508	C2	C1	H5	110.374
C2	C1	H6	110.374	C2	N3	H8	110.476
N3	C2	H7	122.775	H4	C1	H5	109.438
H4	C1	H6	109.438	H5	C1	H6	106.626

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.424
2	C	-0.042
3	N	-0.380
4	H	0.176
5	H	0.159
6	H	0.159
7	H	0.109
8	H	0.244

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

	x	y	z	Total
	-1.590	1.469	0.000	2.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.499	2.833	0.000
y	2.833	-18.347	0.000
z	0.000	0.000	-20.422

Traceless
	x	y	z
x	-1.115	2.833	0.000
y	2.833	2.114	0.000
z	0.000	0.000	-0.999

Polar
3z²-r²	-1.999
x²-y²	-2.152
xy	2.833
xz	0.000
yz	0.000

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

	x	y	z
x	6.736	0.216	0.000
y	0.216	4.985	0.000
z	0.000	0.000	3.772

<r²> (average value of r²) Å²

<r²>	51.547
(<r²>)^1/2	7.180

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-133.904430
Energy at 298.15K	-133.909807
HF Energy	-133.904430
Nuclear repulsion energy	70.078933

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3265	12.47
2	A'	3038	3022	32.60
3	A'	2995	2980	26.54
4	A'	2950	2934	12.15
5	A'	1646	1638	78.03
6	A'	1444	1437	30.28
7	A'	1392	1385	17.16
8	A'	1359	1352	7.14
9	A'	1242	1235	50.73
10	A'	1035	1030	15.90
11	A'	874	869	5.58
12	A'	478	475	7.89
13	A"	3005	2989	12.18
14	A"	1438	1431	10.70
15	A"	1105	1099	46.64
16	A"	1037	1032	8.39
17	A"	667	663	8.89
18	A"	173	172	0.63

Unscaled Zero Point Vibrational Energy (zpe) 14580.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14503.7 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 BLYP/6-31+G**

A	B	C
1.66484	0.31927	0.28208

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.627	0.000
C2	0.000	0.484	0.000
N3	1.283	0.382	0.000
H4	-0.561	-1.623	0.000
H5	-1.687	-0.543	0.886
H6	-1.687	-0.543	-0.886
H7	-0.406	1.510	0.000
H8	1.560	-0.617	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5166	2.5258	1.1020	1.1047	1.1047	2.2271	2.5929
C2	1.5166		1.2868	2.1799	2.1648	2.1648	1.1037	1.9093
N3	2.5258	1.2868		2.7237	3.2345	3.2345	2.0308	1.0367
H4	1.1020	2.1799	2.7237		1.7941	1.7941	3.1367	2.3475
H5	1.1047	2.1648	3.2345	1.7941		1.7723	2.5775	3.3668
H6	1.1047	2.1648	3.2345	1.7941	1.7723		2.5775	3.3668
H7	2.2271	1.1037	2.0308	3.1367	2.5775	2.5775		2.8965
H8	2.5929	1.9093	1.0367	2.3475	3.3668	3.3668	2.8965

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.387	C1	C2	H7	115.505
C2	C1	H4	111.728	C2	C1	H5	110.361
C2	C1	H6	110.361	C2	N3	H8	110.049
N3	C2	H7	116.108	H4	C1	H5	108.783
H4	C1	H6	108.783	H5	C1	H6	106.672

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.528
2	C	0.070
3	N	-0.375
4	H	0.146
5	H	0.166
6	H	0.166
7	H	0.125
8	H	0.229

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

	x	y	z	Total
	-2.210	-1.550	0.000	2.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.152	-3.487	0.000
y	-3.487	-19.596	0.000
z	0.000	0.000	-20.334

Traceless
	x	y	z
x	-2.187	-3.487	0.000
y	-3.487	1.647	0.000
z	0.000	0.000	0.540

Polar
3z²-r²	1.080
x²-y²	-2.556
xy	-3.487
xz	0.000
yz	0.000

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

	x	y	z
x	6.678	0.215	0.000
y	0.215	4.945	0.000
z	0.000	0.000	3.740

<r²> (average value of r²) Å²

<r²>	51.688
(<r²>)^1/2	7.189

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)