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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	-93.962062
Energy at 298.15K	-93.963352
HF Energy	-93.962062
Nuclear repulsion energy	28.145754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3170	5.54
2	A'	2972	2855	57.09
3	A'	1873	1800	26.21
4	A'	1016	976	128.70
5	A'	872	838	125.56
6	A"	899	863	6.32

Atom	x (Å)	y (Å)
C1	0.111	0.639
N2	0.111	-0.588
H3	-0.678	1.408
H4	-0.768	-1.124

	C1	N2	H3	H4
C1		1.2265	1.1020	1.9700
N2	1.2265		2.1461	1.0297
H3	1.1020	2.1461		2.5339
H4	1.9700	1.0297	2.5339

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/6-31G**

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	-93.970040
Energy at 298.15K	-93.971383
HF Energy	-93.970040
Nuclear repulsion energy	28.065787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3294	1.76
2	A'	3021	2903	33.58
3	A'	1814	1743	25.28
4	A'	1214	1166	10.19
5	A'	918	882	214.04
6	A"	977	939	108.90

Atom	x (Å)	y (Å)
C1	-0.000	0.651
N2	-0.000	-0.587
H3	0.910	1.269
H4	-0.904	-1.068

	C1	N2	H3	H4
C1		1.2376	1.1004	1.9421
N2	1.2376		2.0669	1.0242
H3	1.1004	2.0669		2.9586
H4	1.9421	1.0242	2.9586

Number	Element	Mulliken
1	C	0.050
2	N	-0.421
3	H	0.117
4	H	0.254

	x	y	z	Total
	-2.145	0.365	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	1.958	0.053	0.000
y	0.053	3.846	0.000
z	0.000	0.000	1.200

<r²>	16.649
(<r²>)^1/2	4.080