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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	-16.250989
Energy at 298.15K	-16.252363
HF Energy	-16.250989
Nuclear repulsion energy	15.654385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3222	0.80
2	A'	3211	2900	35.38
3	A'	1607	1452	1.39
4	A'	1258	1137	105.89
5	A'	1004	907	41.63
6	A"	1048	947	6.07

Atom	x (Å)	y (Å)
C1	0.114	0.640
N2	0.114	-0.601
H3	-0.675	1.388
H4	-0.811	-1.017

	C1	N2	H3	H4
C1		1.2406	1.0878	1.8980
N2	1.2406		2.1403	1.0150
H3	1.0878	2.1403		2.4097
H4	1.8980	1.0150	2.4097

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/CEP-121G*

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	-16.257425
Energy at 298.15K	-16.258815
HF Energy	-16.257425
Nuclear repulsion energy	15.679423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3314	2.75
2	A'	3262	2947	20.44
3	A'	1648	1489	15.02
4	A'	1329	1201	22.45
5	A'	1025	926	164.76
6	A"	1092	986	104.27

Atom	x (Å)	y (Å)
C1	0.004	0.645
N2	0.004	-0.595
H3	0.870	1.298
H4	-0.921	-1.001

	C1	N2	H3	H4
C1		1.2400	1.0847	1.8883
N2	1.2400		2.0815	1.0103
H3	1.0847	2.0815		2.9145
H4	1.8883	1.0103	2.9145

Number	Element	Mulliken
1	C	-0.099
2	N	-0.381
3	H	0.166
4	H	0.313

	x	y	z	Total
	-2.371	1.034	0.000	2.587
CHELPG
AIM
ESP

	x	y	z
x	2.074	-0.002	0.000
y	-0.002	3.775	0.000
z	0.000	0.000	1.491

<r²>	15.200
(<r²>)^1/2	3.899