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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	-93.895538
Energy at 298.15K	-93.896836
HF Energy	-93.895538
Nuclear repulsion energy	28.044489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3182	2.22
2	A'	3045	2882	56.01
3	A'	1875	1775	26.80
4	A'	999	946	84.70
5	A'	875	828	229.39
6	A"	945	895	13.89

Atom	x (Å)	y (Å)
C1	0.105	0.647
N2	0.105	-0.584
H3	-0.663	1.430
H4	-0.699	-1.221

	C1	N2	H3	H4
C1		1.2308	1.0967	2.0334
N2	1.2308		2.1552	1.0255
H3	1.0967	2.1552		2.6509
H4	2.0334	1.0255	2.6509

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: mPW1PW91/6-31G

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	-93.903704
Energy at 298.15K	-93.905056
HF Energy	-93.903704
Nuclear repulsion energy	27.959133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3308	2.44
2	A'	3114	2948	29.35
3	A'	1807	1710	23.87
4	A'	1209	1144	12.32
5	A'	932	882	260.12
6	A"	1011	957	152.21

Atom	x (Å)	y (Å)
C1	-0.002	0.658
N2	-0.002	-0.586
H3	0.891	1.290
H4	-0.861	-1.137

	C1	N2	H3	H4
C1		1.2437	1.0939	1.9900
N2	1.2437		2.0773	1.0203
H3	1.0939	2.0773		2.9931
H4	1.9900	1.0203	2.9931

Number	Element	Mulliken
1	C	0.018
2	N	-0.497
3	H	0.165
4	H	0.314

	x	y	z	Total
	-2.521	0.243	0.000	2.532
CHELPG
AIM
ESP

	x	y	z
x	1.708	0.055	0.000
y	0.055	4.001	0.000
z	0.000	0.000	1.064

<r²>	16.874
(<r²>)^1/2	4.108