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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	²A^'
1	2	yes	CS trans	²A^'

	hartrees
Energy at 0K	-93.945872
Energy at 298.15K	-93.947161
HF Energy	-93.945872
Nuclear repulsion energy	28.333860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3171	5.00
2	A'	3034	2871	32.56
3	A'	1892	1790	49.10
4	A'	1033	977	102.59
5	A'	818	774	157.31
6	A"	934	884	5.63

Atom	x (Å)	y (Å)
C1	0.111	0.634
N2	0.111	-0.584
H3	-0.672	1.401
H4	-0.767	-1.115

	C1	N2	H3	H4
C1		1.2174	1.0964	1.9564
N2	1.2174		2.1336	1.0256
H3	1.0964	2.1336		2.5178
H4	1.9564	1.0256	2.5178

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-93.953722
Energy at 298.15K	-93.955062
HF Energy	-93.953722
Nuclear repulsion energy	28.298331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3263	16.51
2	A'	3064	2899	17.52
3	A'	1860	1760	42.53
4	A'	1190	1126	9.13
5	A'	883	836	260.47
6	A"	993	939	126.31

Atom	x (Å)	y (Å)
C1	-0.000	0.644
N2	-0.000	-0.580
H3	0.893	1.278
H4	-0.891	-1.078

	C1	N2	H3	H4
C1		1.2242	1.0949	1.9390
N2	1.2242		2.0613	1.0206
H3	1.0949	2.0613		2.9551
H4	1.9390	1.0206	2.9551

Number	Element	Mulliken
1	C	-0.021
2	N	-0.322
3	H	0.123
4	H	0.221

	x	y	z	Total
	-2.402	0.498	0.000	2.453
CHELPG
AIM
ESP

	x	y	z
x	2.336	0.144	0.000
y	0.144	4.285	0.000
z	0.000	0.000	1.630

<r²>	16.809
(<r²>)^1/2	4.100