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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	-93.938558
Energy at 298.15K	-93.939837
HF Energy	-93.938558
Nuclear repulsion energy	28.154707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3196	3.86
2	A'	2905	2867	52.40
3	A'	1804	1780	24.96
4	A'	982	969	150.34
5	A'	864	852	89.36
6	A"	877	866	3.75

Atom	x (Å)	y (Å)
C1	0.111	0.640
N2	0.111	-0.586
H3	-0.687	1.400
H4	-0.760	-1.135

	C1	N2	H3	H4
C1		1.2257	1.1026	1.9770
N2	1.2257		2.1407	1.0299
H3	1.1026	2.1407		2.5364
H4	1.9770	1.0299	2.5364

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-93.945828
Energy at 298.15K	-93.947160
HF Energy	-93.945828
Nuclear repulsion energy	28.079964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3315	4.00
2	A'	2953	2915	27.55
3	A'	1746	1724	24.44
4	A'	1171	1156	12.23
5	A'	896	885	207.43
6	A"	952	940	102.02

Atom	x (Å)	y (Å)
C1	-0.001	0.651
N2	-0.001	-0.585
H3	0.908	1.272
H4	-0.899	-1.078

	C1	N2	H3	H4
C1		1.2362	1.1007	1.9481
N2	1.2362		2.0678	1.0242
H3	1.1007	2.0678		2.9642
H4	1.9481	1.0242	2.9642

Number	Element	Mulliken
1	C	0.221
2	N	-0.555
3	H	0.162
4	H	0.172

	x	y	z	Total
	-2.102	0.297	0.000	2.123
CHELPG
AIM
ESP

	x	y	z
x	3.040	0.152	0.000
y	0.152	4.677	0.000
z	0.000	0.000	2.388

<r²>	16.946
(<r²>)^1/2	4.117