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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	-93.838393
Energy at 298.15K	-93.839661
HF Energy	-93.838393
Nuclear repulsion energy	27.929394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3102	16.37
2	A'	2898	2850	71.86
3	A'	1827	1797	18.83
4	A'	974	957	133.37
5	A'	866	851	113.60
6	A"	868	854	5.83

Atom	x (Å)	y (Å)
C1	0.112	0.643
N2	0.112	-0.592
H3	-0.685	1.418
H4	-0.775	-1.136

	C1	N2	H3	H4
C1		1.2349	1.1116	1.9886
N2	1.2349		2.1621	1.0411
H3	1.1116	2.1621		2.5563
H4	1.9886	1.0411	2.5563

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBEultrafine/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	-93.846775
Energy at 298.15K	-93.848107
HF Energy	-93.846775
Nuclear repulsion energy	27.846976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3253	1.37
2	A'	2953	2905	39.95
3	A'	1764	1735	17.96
4	A'	1198	1178	10.82
5	A'	907	892	199.17
6	A"	961	945	104.77

Atom	x (Å)	y (Å)
C1	-0.001	0.657
N2	-0.001	-0.591
H3	0.930	1.261
H4	-0.917	-1.070

	C1	N2	H3	H4
C1		1.2476	1.1097	1.9552
N2	1.2476		2.0725	1.0340
H3	1.1097	2.0725		2.9743
H4	1.9552	1.0340	2.9743

Number	Element	Mulliken
1	C	-0.020
2	N	-0.449
3	H	0.159
4	H	0.310

	x	y	z	Total
	-2.147	0.273	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	2.011	0.073	0.000
y	0.073	3.965	0.000
z	0.000	0.000	1.198

<r²>	16.820
(<r²>)^1/2	4.101