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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	-93.385399
Energy at 298.15K	-93.386703
HF Energy	-93.385399
Nuclear repulsion energy	28.157621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3093	3.30
2	A'	2976	2847	51.89
3	A'	1889	1807	16.75
4	A'	982	940	83.94
5	A'	894	855	223.27
6	A"	956	915	11.38

Atom	x (Å)	y (Å)
C1	0.105	0.643
N2	0.105	-0.579
H3	-0.666	1.423
H4	-0.702	-1.224

	C1	N2	H3	H4
C1		1.2218	1.0977	2.0331
N2	1.2218		2.1460	1.0326
H3	1.0977	2.1460		2.6469
H4	2.0331	1.0326	2.6469

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B1B95/3-21G

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	-93.392477
Energy at 298.15K	-93.393832
HF Energy	-93.392477
Nuclear repulsion energy	28.036661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3226	1.91
2	A'	3042	2911	29.70
3	A'	1800	1722	13.40
4	A'	1205	1153	16.60
5	A'	939	898	242.52
6	A"	1012	968	134.42

Atom	x (Å)	y (Å)
C1	-0.002	0.655
N2	-0.002	-0.583
H3	0.899	1.278
H4	-0.873	-1.128

	C1	N2	H3	H4
C1		1.2373	1.0956	1.9838
N2	1.2373		2.0671	1.0274
H3	1.0956	2.0671		2.9877
H4	1.9838	1.0274	2.9877

Number	Element	Mulliken
1	C	0.049
2	N	-0.553
3	H	0.201
4	H	0.304

	x	y	z	Total
	-2.410	-0.007	0.000	2.410
CHELPG
AIM
ESP

	x	y	z
x	1.513	0.072	0.000
y	0.072	3.675	0.000
z	0.000	0.000	0.940

<r²>	16.731
(<r²>)^1/2	4.090