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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	-93.431394
Energy at 298.15K	-93.432651
HF Energy	-93.431394
Nuclear repulsion energy	28.168131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3174	7.18
2	A'	2899	2853	43.42
3	A'	1879	1849	18.57
4	A'	934	919	131.76
5	A'	829	816	129.84
6	A"	875	861	6.40

Atom	x (Å)	y (Å)
C1	0.110	0.639
N2	0.110	-0.581
H3	-0.696	1.404
H4	-0.738	-1.175

	C1	N2	H3	H4
C1		1.2201	1.1112	2.0030
N2	1.2201		2.1424	1.0359
H3	1.1112	2.1424		2.5796
H4	2.0030	1.0359	2.5796

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: LSDA/6-31G(2df,p)

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	-93.438380
Energy at 298.15K	-93.439701
HF Energy	-93.438380
Nuclear repulsion energy	28.081698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3299	5.03
2	A'	2947	2900	23.78
3	A'	1813	1784	17.02
4	A'	1139	1121	6.10
5	A'	874	860	207.77
6	A"	950	935	94.20

Atom	x (Å)	y (Å)
C1	-0.002	0.650
N2	-0.002	-0.582
H3	0.923	1.264
H4	-0.897	-1.094

	C1	N2	H3	H4
C1		1.2323	1.1102	1.9601
N2	1.2323		2.0648	1.0306
H3	1.1102	2.0648		2.9783
H4	1.9601	1.0306	2.9783

Number	Element	Mulliken
1	C	-0.206
2	N	-0.238
3	H	0.168
4	H	0.276

	x	y	z	Total
	-2.025	0.022	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	2.204	0.078	0.000
y	0.078	4.007	0.000
z	0.000	0.000	1.524

<r²>	16.656
(<r²>)^1/2	4.081