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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	-93.420644
Energy at 298.15K	-93.422021
HF Energy	-93.420644
Nuclear repulsion energy	28.327938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3245	3.51
2	A'	3188	2897	25.40
3	A'	1680	1526	2.07
4	A'	1245	1131	117.56
5	A'	997	906	39.93
6	A"	1056	960	5.14

Atom	x (Å)	y (Å)
C1	0.113	0.633
N2	0.113	-0.595
H3	-0.667	1.388
H4	-0.804	-1.021

	C1	N2	H3	H4
C1		1.2277	1.0852	1.8914
N2	1.2277		2.1302	1.0116
H3	1.0852	2.1302		2.4125
H4	1.8914	1.0116	2.4125

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/6-311G**

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	-93.426246
Energy at 298.15K	-93.427636
HF Energy	-93.426246
Nuclear repulsion energy	28.356365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3329	8.58
2	A'	3227	2932	15.35
3	A'	1716	1559	16.48
4	A'	1308	1189	14.82
5	A'	1018	925	170.16
6	A"	1087	988	103.37

Atom	x (Å)	y (Å)
C1	0.004	0.639
N2	0.004	-0.589
H3	0.864	1.297
H4	-0.913	-1.007

	C1	N2	H3	H4
C1		1.2283	1.0831	1.8839
N2	1.2283		2.0734	1.0074
H3	1.0831	2.0734		2.9097
H4	1.8839	1.0074	2.9097

Number	Element	Mulliken
1	C	0.052
2	N	-0.359
3	H	0.116
4	H	0.191

	x	y	z	Total
	-2.250	0.975	0.000	2.452
CHELPG
AIM
ESP

	x	y	z
x	1.995	0.008	0.000
y	0.008	3.628	0.000
z	0.000	0.000	1.410

<r²>	16.606
(<r²>)^1/2	4.075