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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	-93.859547
Energy at 298.15K	-93.860806
HF Energy	-93.859547
Nuclear repulsion energy	27.910257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3157	9.59
2	A'	2889	2871	58.53
3	A'	1801	1790	22.48
4	A'	950	944	146.10
5	A'	837	832	87.68
6	A"	850	845	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		2.1647	1.0406
H3	1.1153	2.1647		2.5571
H4	1.9889	1.0406	2.5571

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBEultrafine/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	-93.868539
HF Energy	-93.867217
Nuclear repulsion energy	27.839155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3304	2.72
2	A'	2942	2924	27.32
3	A'	1747	1736	23.58
4	A'	1145	1138	12.81
5	A'	877	872	197.84
6	A"	939	933	101.26

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	1.9602
N2	1.2464		2.0853	1.0336
H3	1.1137	2.0853		2.9879
H4	1.9602	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	3.302	0.168	0.000
y	0.168	4.912	0.000
z	0.000	0.000	2.452

<r²>	17.214
(<r²>)^1/2	4.149