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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	-93.937075
Energy at 298.15K	-93.938353
HF Energy	-93.937075
Nuclear repulsion energy	28.136015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3170	8.12
2	A'	2903	2861	59.42
3	A'	1812	1786	25.06
4	A'	973	959	127.53
5	A'	859	847	116.31
6	A"	883	870	5.42

Atom	x (Å)	y (Å)
C1	0.111	0.640
N2	0.111	-0.586
H3	-0.684	1.405
H4	-0.758	-1.141

	C1	N2	H3	H4
C1		1.2259	1.1040	1.9814
N2	1.2259		2.1444	1.0312
H3	1.1040	2.1444		2.5472
H4	1.9814	1.0312	2.5472

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B97D3/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	-93.945173
Energy at 298.15K	-93.946508
HF Energy	-93.945173
Nuclear repulsion energy	28.059037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3296	1.29
2	A'	2956	2914	32.83
3	A'	1752	1727	22.60
4	A'	1181	1164	11.32
5	A'	897	884	207.71
6	A"	962	948	116.00

Atom	x (Å)	y (Å)
C1	-0.001	0.652
N2	-0.001	-0.586
H3	0.912	1.268
H4	-0.900	-1.079

	C1	N2	H3	H4
C1		1.2371	1.1018	1.9501
N2	1.2371		2.0665	1.0253
H3	1.1018	2.0665		2.9653
H4	1.9501	1.0253	2.9653

Number	Element	Mulliken
1	C	-0.063
2	N	-0.239
3	H	0.107
4	H	0.195

	x	y	z	Total
	-2.281	0.279	0.000	2.298
CHELPG
AIM
ESP

	x	y	z
x	2.435	0.124	0.000
y	0.124	4.470	0.000
z	0.000	0.000	1.656

<r²>	16.922
(<r²>)^1/2	4.114