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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	-93.394860
Energy at 298.15K	-93.396161
HF Energy	-93.394860
Nuclear repulsion energy	28.060765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3061	5.97
2	A'	2966	2851	57.39
3	A'	1865	1792	14.74
4	A'	971	933	96.08
5	A'	899	864	211.47
6	A"	948	911	9.24

Atom	x (Å)	y (Å)
C1	0.106	0.643
N2	0.106	-0.583
H3	-0.659	1.433
H4	-0.717	-1.214

	C1	N2	H3	H4
C1		1.2264	1.0998	2.0318
N2	1.2264		2.1566	1.0373
H3	1.0998	2.1566		2.6480
H4	2.0318	1.0373	2.6480

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/3-21G

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	-93.401935
Energy at 298.15K	-93.403289
HF Energy	-93.401935
Nuclear repulsion energy	27.948552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3214	1.08
2	A'	3029	2912	31.61
3	A'	1780	1711	12.16
4	A'	1204	1158	18.91
5	A'	939	903	241.46
6	A"	1009	969	134.67

Atom	x (Å)	y (Å)
C1	-0.002	0.656
N2	-0.002	-0.585
H3	0.900	1.282
H4	-0.881	-1.123

	C1	N2	H3	H4
C1		1.2416	1.0978	1.9851
N2	1.2416		2.0740	1.0308
H3	1.0978	2.0740		2.9933
H4	1.9851	1.0308	2.9933

Number	Element	Mulliken
1	C	0.044
2	N	-0.554
3	H	0.207
4	H	0.303

	x	y	z	Total
	-2.412	0.064	0.000	2.413
CHELPG
AIM
ESP

	x	y	z
x	1.538	0.087	0.000
y	0.087	3.713	0.000
z	0.000	0.000	0.946

<r²>	16.804
(<r²>)^1/2	4.099