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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	-93.933587
Energy at 298.15K	-93.934883
HF Energy	-93.933587
Nuclear repulsion energy	28.338283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3201	5.45
2	A'	2981	2857	60.29
3	A'	1892	1814	29.27
4	A'	1016	974	141.18
5	A'	879	843	133.12
6	A"	915	877	7.77

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.582
H3	-0.686	1.391
H4	-0.757	-1.126

	C1	N2	H3	H4
C1		1.2169	1.0989	1.9629
N2	1.2169		2.1280	1.0243
H3	1.0989	2.1280		2.5174
H4	1.9629	1.0243	2.5174

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B1B95/6-311G*

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	-93.941992
Energy at 298.15K	-93.943342
HF Energy	-93.941992
Nuclear repulsion energy	28.254858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3325	2.44
2	A'	3038	2912	32.79
3	A'	1834	1758	29.06
4	A'	1225	1174	12.37
5	A'	928	889	230.07
6	A"	988	947	126.89

Atom	x (Å)	y (Å)
C1	-0.001	0.647
N2	-0.001	-0.581
H3	0.910	1.257
H4	-0.895	-1.069

	C1	N2	H3	H4
C1		1.2281	1.0967	1.9350
N2	1.2281		2.0517	1.0187
H3	1.0967	2.0517		2.9447
H4	1.9350	1.0187	2.9447

Number	Element	Mulliken
1	C	-0.086
2	N	-0.441
3	H	0.215
4	H	0.312

	x	y	z	Total
	-2.325	0.292	0.000	2.343
CHELPG
AIM
ESP

	x	y	z
x	2.101	0.085	0.000
y	0.085	3.933	0.000
z	0.000	0.000	1.385

<r²>	16.629
(<r²>)^1/2	4.078