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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	-93.939617
Energy at 298.15K	-93.940880
HF Energy	-93.939617
Nuclear repulsion energy	27.787697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3212	1.87
2	A'	3000	2884	45.10
3	A'	1818	1747	25.17
4	A'	967	929	68.37
5	A'	809	777	245.99
6	A"	919	883	7.60

Atom	x (Å)	y (Å)
C1	0.104	0.655
N2	0.104	-0.588
H3	-0.668	1.442
H4	-0.685	-1.253

	C1	N2	H3	H4
C1		1.2433	1.1028	2.0640
N2	1.2433		2.1726	1.0310
H3	1.1028	2.1726		2.6949
H4	2.0640	1.0310	2.6949

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/LANL2DZ

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	-93.948558
Energy at 298.15K	-93.949894
HF Energy	-93.948558
Nuclear repulsion energy	27.695093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3334	4.65
2	A'	3079	2960	27.64
3	A'	1743	1675	22.82
4	A'	1175	1129	10.32
5	A'	903	868	260.73
6	A"	992	954	156.80

Atom	x (Å)	y (Å)
C1	-0.002	0.665
N2	-0.002	-0.592
H3	0.893	1.304
H4	-0.863	-1.152

	C1	N2	H3	H4
C1		1.2573	1.0992	2.0108
N2	1.2573		2.0962	1.0266
H3	1.0992	2.0962		3.0185
H4	2.0108	1.0266	3.0185

Number	Element	Mulliken
1	C	-0.205
2	N	-0.269
3	H	0.208
4	H	0.267

	x	y	z	Total
	-2.677	0.110	0.000	2.679
CHELPG
AIM
ESP

	x	y	z
x	1.657	0.194	0.000
y	0.194	4.135	0.000
z	0.000	0.000	1.209

<r²>	17.172
(<r²>)^1/2	4.144