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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	-93.970331
Energy at 298.15K	-93.971594
HF Energy	-93.970331
Nuclear repulsion energy	28.073889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3114	18.97
2	A'	2856	2848	68.01
3	A'	1804	1800	23.30
4	A'	943	941	129.73
5	A'	846	844	127.04
6	A"	868	866	6.14

Atom	x (Å)	y (Å)
C1	0.110	0.642
N2	0.110	-0.585
H3	-0.685	1.412
H4	-0.748	-1.169

	C1	N2	H3	H4
C1		1.2264	1.1068	2.0034
N2	1.2264		2.1488	1.0380
H3	1.1068	2.1488		2.5810
H4	2.0034	1.0380	2.5810

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: BLYP/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	-93.978484
Energy at 298.15K	-93.979813
HF Energy	-93.978484
Nuclear repulsion energy	27.990871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3281	0.85
2	A'	2921	2914	33.53
3	A'	1737	1733	21.38
4	A'	1166	1163	11.57
5	A'	890	888	205.61
6	A"	951	949	116.96

Atom	x (Å)	y (Å)
C1	-0.001	0.654
N2	-0.001	-0.586
H3	0.913	1.272
H4	-0.897	-1.095

	C1	N2	H3	H4
C1		1.2391	1.1041	1.9646
N2	1.2391		2.0707	1.0301
H3	1.1041	2.0707		2.9799
H4	1.9646	1.0301	2.9799

Number	Element	Mulliken
1	C	-0.058
2	N	-0.249
3	H	0.112
4	H	0.195

	x	y	z	Total
	-2.275	0.181	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	2.546	0.154	0.000
y	0.154	4.664	0.000
z	0.000	0.000	1.683

<r²>	17.117
(<r²>)^1/2	4.137