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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	-93.859546
Energy at 298.15K	-93.860805
HF Energy	-93.859546
Nuclear repulsion energy	27.910199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3156	9.51
2	A'	2887	2869	57.84
3	A'	1801	1790	22.60
4	A'	950	945	146.04
5	A'	837	832	87.62
6	A"	850	844	3.07

Atom	x (Å)	y (Å)
C1	0.113	0.644
N2	0.113	-0.592
H3	-0.689	1.419
H4	-0.774	-1.137

	C1	N2	H3	H4
C1		1.2355	1.1153	1.9889
N2	1.2355		2.1648	1.0406
H3	1.1153	2.1648		2.5571
H4	1.9889	1.0406	2.5571

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-93.867217
Energy at 298.15K	-93.868540
HF Energy	-93.867217
Nuclear repulsion energy	27.839143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3304	2.72
2	A'	2944	2926	27.31
3	A'	1747	1736	23.58
4	A'	1145	1138	12.71
5	A'	878	873	197.78
6	A"	940	934	101.22

Atom	x (Å)	y (Å)
C1	-0.001	0.656
N2	-0.001	-0.591
H3	0.922	1.279
H4	-0.911	-1.080

	C1	N2	H3	H4
C1		1.2464	1.1137	1.9601
N2	1.2464		2.0853	1.0336
H3	1.1137	2.0853		2.9879
H4	1.9601	1.0336	2.9879

Number	Element	Mulliken
1	C	0.235
2	N	-0.066
3	H	-0.143
4	H	-0.027

	x	y	z	Total
	-2.085	0.282	0.000	2.104
CHELPG
AIM
ESP

	x	y	z
x	3.300	0.166	-0.000
y	0.166	4.924	0.000
z	-0.000	0.000	2.453

<r²>	17.214
(<r²>)^1/2	4.149