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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	-93.869256
Energy at 298.15K	-93.870548
HF Energy	-93.869256
Nuclear repulsion energy	28.144750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3217	1.22
2	A'	3005	2891	45.56
3	A'	1860	1790	34.51
4	A'	1012	974	145.38
5	A'	863	831	90.10
6	A"	897	864	3.10

Atom	x (Å)	y (Å)
C1	0.112	0.637
N2	0.112	-0.590
H3	-0.678	1.410
H4	-0.778	-1.106

	C1	N2	H3	H4
C1		1.2268	1.1053	1.9571
N2	1.2268		2.1501	1.0290
H3	1.1053	2.1501		2.5178
H4	1.9571	1.0290	2.5178

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HSEh1PBE/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	-93.876722
Energy at 298.15K	-93.878061
HF Energy	-93.876722
Nuclear repulsion energy	28.090034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3334	8.87
2	A'	3052	2937	22.49
3	A'	1819	1750	34.86
4	A'	1177	1133	13.31
5	A'	900	866	216.18
6	A"	971	934	107.35

Atom	x (Å)	y (Å)
C1	0.000	0.648
N2	0.000	-0.587
H3	0.902	1.285
H4	-0.904	-1.067

	C1	N2	H3	H4
C1		1.2350	1.1041	1.9386
N2	1.2350		2.0779	1.0234
H3	1.1041	2.0779		2.9652
H4	1.9386	1.0234	2.9652

Number	Element	Mulliken
1	C	0.230
2	N	-0.119
3	H	-0.109
4	H	-0.002

	x	y	z	Total
	-2.142	0.463	0.000	2.191
CHELPG
AIM
ESP

	x	y	z
x	3.054	0.117	0.000
y	0.117	4.564	0.000
z	0.000	0.000	2.373

<r²>	16.937
(<r²>)^1/2	4.115