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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	-93.433595
Energy at 298.15K	-93.434897
HF Energy	-93.433595
Nuclear repulsion energy	28.064087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3027	9.54
2	A'	2947	2843	61.17
3	A'	1863	1798	13.98
4	A'	970	936	103.19
5	A'	906	874	197.38
6	A"	942	909	8.91

Atom	x (Å)	y (Å)
C1	0.106	0.644
N2	0.106	-0.582
H3	-0.661	1.431
H4	-0.717	-1.217

	C1	N2	H3	H4
C1		1.2257	1.0997	2.0344
N2	1.2257		2.1546	1.0392
H3	1.0997	2.1546		2.6488
H4	2.0344	1.0392	2.6488

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/3-21G

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	-93.440501
Energy at 298.15K	-93.441855
HF Energy	-93.440501
Nuclear repulsion energy	27.945820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3190	0.48
2	A'	3012	2906	34.07
3	A'	1772	1710	11.76
4	A'	1208	1165	18.53
5	A'	943	910	232.11
6	A"	1005	969	126.73

Atom	x (Å)	y (Å)
C1	-0.002	0.657
N2	-0.002	-0.585
H3	0.902	1.280
H4	-0.881	-1.125

	C1	N2	H3	H4
C1		1.2416	1.0976	1.9865
N2	1.2416		2.0725	1.0320
H3	1.0976	2.0725		2.9937
H4	1.9865	1.0320	2.9937

Number	Element	Mulliken
1	C	0.056
2	N	-0.528
3	H	0.187
4	H	0.285

	x	y	z	Total
	-2.345	0.029	0.000	2.345
CHELPG
AIM
ESP

	x	y	z
x	1.544	0.099	0.000
y	0.099	3.723	0.000
z	0.000	0.000	0.938

<r²>	16.816
(<r²>)^1/2	4.101