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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	-93.896995
Energy at 298.15K	-93.898276
HF Energy	-93.896995
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3131	10.62
2	A'	2915	2858	72.34
3	A'	1818	1782	20.45
4	A'	1002	982	138.63
5	A'	889	871	101.35
6	A"	873	856	6.03

Atom	x (Å)	y (Å)
C1	0.113	0.643
N2	0.113	-0.592
H3	-0.688	1.408
H4	-0.778	-1.120

	C1	N2	H3	H4
C1		1.2352	1.1076	1.9756
N2	1.2352		2.1548	1.0358
H3	1.1076	2.1548		2.5302
H4	1.9756	1.0358	2.5302

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B97D3/6-31G*

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	-93.905547
Energy at 298.15K	-93.906886
HF Energy	-93.905547
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3255	1.29
2	A'	2966	2908	44.48
3	A'	1755	1721	19.42
4	A'	1219	1195	11.99
5	A'	921	903	200.19
6	A"	965	947	105.22

Atom	x (Å)	y (Å)
C1	-0.001	0.657
N2	-0.001	-0.590
H3	0.928	1.257
H4	-0.916	-1.064

	C1	N2	H3	H4
C1		1.2471	1.1058	1.9485
N2	1.2471		2.0676	1.0299
H3	1.1058	2.0676		2.9637
H4	1.9485	1.0299	2.9637

Number	Element	Mulliken
1	C	-0.009
2	N	-0.452
3	H	0.151
4	H	0.309

	x	y	z	Total
	-2.150	0.348	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	1.989	0.049	0.000
y	0.049	3.879	0.000
z	0.000	0.000	1.196

<r²>	16.744
(<r²>)^1/2	4.092