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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	-92.193441
Energy at 298.15K	-92.194746
HF Energy	-92.193441
Nuclear repulsion energy	26.694161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3028	5.55
2	A'	3630	2964	1.52
3	A'	1489	1216	43.03
4	A'	1275	1041	8.79
5	A'	1089	889	14.19
6	A"	930	759	6.51

Atom	x (Å)	y (Å)
C1	0.121	0.682
N2	0.121	-0.645
H3	-0.696	1.404
H4	-0.880	-0.985

	C1	N2	H3	H4
C1		1.3271	1.0903	1.9449
N2	1.3271		2.2058	1.0577
H3	1.0903	2.2058		2.3961
H4	1.9449	1.0577	2.3961

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/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	-92.198206
Energy at 298.15K	-92.199540
HF Energy	-92.198206
Nuclear repulsion energy	26.774190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3091	8.10
2	A'	3653	2982	2.14
3	A'	1477	1206	20.41
4	A'	1337	1092	1.74
5	A'	1099	897	49.45
6	A"	1024	836	25.53

Atom	x (Å)	y (Å)
C1	0.007	0.686
N2	0.007	-0.638
H3	0.904	1.305
H4	-0.998	-0.955

	C1	N2	H3	H4
C1		1.3239	1.0900	1.9243
N2	1.3239		2.1401	1.0542
H3	1.0900	2.1401		2.9541
H4	1.9243	1.0542	2.9541

Number	Element	Mulliken
1	C	0.048
2	N	-0.259
3	H	0.062
4	H	0.149

	x	y	z	Total
	-1.696	0.971	0.000	1.954
CHELPG
AIM
ESP

	x	y	z
x	0.927	0.100	0.000
y	0.100	1.740	0.000
z	0.000	0.000	0.515

<r²>	17.007
(<r²>)^1/2	4.124