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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	-93.379853
Energy at 298.15K	-93.381146
HF Energy	-93.379853
Nuclear repulsion energy	28.112554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3040	1.06
2	A'	2977	2820	35.08
3	A'	1912	1811	21.43
4	A'	1004	951	61.97
5	A'	842	798	265.10
6	A"	958	908	12.97

Atom	x (Å)	y (Å)
C1	0.105	0.644
N2	0.105	-0.580
H3	-0.667	1.425
H4	-0.698	-1.233

	C1	N2	H3	H4
C1		1.2236	1.0986	2.0413
N2	1.2236		2.1484	1.0349
H3	1.0986	2.1484		2.6581
H4	2.0413	1.0349	2.6581

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/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	-93.386630
Energy at 298.15K	-93.387985
HF Energy	-93.386630
Nuclear repulsion energy	28.005815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3215	7.00
2	A'	3104	2940	22.43
3	A'	1821	1725	16.30
4	A'	1213	1149	9.13
5	A'	938	888	264.81
6	A"	1020	966	139.51

Atom	x (Å)	y (Å)
C1	-0.002	0.656
N2	-0.002	-0.582
H3	0.897	1.282
H4	-0.869	-1.140

	C1	N2	H3	H4
C1		1.2378	1.0962	1.9936
N2	1.2378		2.0701	1.0303
H3	1.0962	2.0701		2.9975
H4	1.9936	1.0303	2.9975

Number	Element	Mulliken
1	C	0.052
2	N	-0.554
3	H	0.196
4	H	0.306

	x	y	z	Total
	-2.444	0.039	0.000	2.444
CHELPG
AIM
ESP

	x	y	z
x	1.496	0.095	0.000
y	0.095	3.697	0.000
z	0.000	0.000	0.935

<r²>	16.814
(<r²>)^1/2	4.100