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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	-93.956814
Energy at 298.15K	-93.958107
HF Energy	-93.956814
Nuclear repulsion energy	28.343867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3235	1.69
2	A'	3008	2872	41.67
3	A'	1886	1801	41.23
4	A'	1015	969	114.37
5	A'	849	810	149.57
6	A"	928	886	6.41

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.583
H3	-0.683	1.393
H4	-0.759	-1.120

	C1	N2	H3	H4
C1		1.2174	1.0980	1.9586
N2	1.2174		2.1293	1.0226
H3	1.0980	2.1293		2.5143
H4	1.9586	1.0226	2.5143

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: wB97X-D/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	-93.964850
Energy at 298.15K	-93.966192
HF Energy	-93.964850
Nuclear repulsion energy	28.274933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3334	9.39
2	A'	3052	2915	21.27
3	A'	1835	1752	37.47
4	A'	1193	1139	10.22
5	A'	898	858	236.49
6	A"	989	944	127.49

Atom	x (Å)	y (Å)
C1	-0.000	0.645
N2	-0.000	-0.581
H3	0.899	1.270
H4	-0.894	-1.069

	C1	N2	H3	H4
C1		1.2263	1.0953	1.9332
N2	1.2263		2.0585	1.0180
H3	1.0953	2.0585		2.9476
H4	1.9332	1.0180	2.9476

Number	Element	Mulliken
1	C	-0.059
2	N	-0.275
3	H	0.122
4	H	0.212

	x	y	z	Total
	-2.408	0.366	0.000	2.436
CHELPG
AIM
ESP

	x	y	z
x	2.319	0.093	0.000
y	0.093	4.288	0.000
z	0.000	0.000	1.640

<r²>	16.741
(<r²>)^1/2	4.092