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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	-92.696784
Energy at 298.15K	-92.698029
HF Energy	-92.696784
Nuclear repulsion energy	27.381999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	2954	1.33
2	A'	3250	2876	3.47
3	A'	1857	1643	5.80
4	A'	1054	933	120.66
5	A'	911	806	82.21
6	A"	932	825	2.30

Atom	x (Å)	y (Å)
C1	0.117	0.654
N2	0.117	-0.609
H3	-0.676	1.436
H4	-0.845	-1.094

	C1	N2	H3	H4
C1		1.2626	1.1140	1.9945
N2	1.2626		2.1933	1.0772
H3	1.1140	2.1933		2.5351
H4	1.9945	1.0772	2.5351

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/STO-3G

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	-92.708760
Energy at 298.15K	-92.710081
HF Energy	-92.708760
Nuclear repulsion energy	27.261707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3075	1.40
2	A'	3287	2909	0.38
3	A'	1792	1586	6.96
4	A'	1313	1162	14.64
5	A'	972	860	157.53
6	A"	1043	923	63.97

Atom	x (Å)	y (Å)
C1	0.002	0.671
N2	0.002	-0.607
H3	0.961	1.244
H4	-0.984	-1.025

	C1	N2	H3	H4
C1		1.2782	1.1170	1.9622
N2	1.2782		2.0845	1.0710
H3	1.1170	2.0845		2.9887
H4	1.9622	1.0710	2.9887

Number	Element	Mulliken
1	C	0.014
2	N	-0.284
3	H	0.089
4	H	0.181

	x	y	z	Total
	-1.938	0.537	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	0.898	0.167	0.000
y	0.167	2.262	0.000
z	0.000	0.000	0.476

<r²>	16.513
(<r²>)^1/2	4.064