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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	-93.840730
Energy at 298.15K	-93.842032
HF Energy	-93.840730
Nuclear repulsion energy	28.176274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3183	4.03
2	A'	3027	2885	57.86
3	A'	1890	1801	28.62
4	A'	1038	989	134.39
5	A'	885	843	121.92
6	A"	920	877	6.69

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.589
H3	-0.674	1.408
H4	-0.775	-1.110

	C1	N2	H3	H4
C1		1.2258	1.1007	1.9588
N2	1.2258		2.1458	1.0282
H3	1.1007	2.1458		2.5200
H4	1.9588	1.0282	2.5200

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBE1PBE/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	-93.848909
Energy at 298.15K	-93.850258
HF Energy	-93.848909
Nuclear repulsion energy	28.114654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3304	2.99
2	A'	3076	2932	32.56
3	A'	1843	1756	28.67
4	A'	1227	1170	11.95
5	A'	927	883	224.12
6	A"	993	947	116.09

Atom	x (Å)	y (Å)
C1	-0.000	0.649
N2	-0.000	-0.586
H3	0.908	1.268
H4	-0.906	-1.062

	C1	N2	H3	H4
C1		1.2355	1.0990	1.9358
N2	1.2355		2.0645	1.0226
H3	1.0990	2.0645		2.9523
H4	1.9358	1.0226	2.9523

Number	Element	Mulliken
1	C	-0.013
2	N	-0.498
3	H	0.176
4	H	0.334

	x	y	z	Total
	-2.236	0.456	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	1.924	0.045	0.000
y	0.045	3.784	0.000
z	0.000	0.000	1.183

<r²>	16.622
(<r²>)^1/2	4.077