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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	-93.784019
Energy at 298.15K	-93.785310
HF Energy	-93.433438
Nuclear repulsion energy	28.539593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3298	12.00
2	A'	3041	2910	134.73
3	A'	2255	2158	309.50
4	A'	1042	997	122.90
5	A'	812	777	183.76
6	A"	935	895	3.20

Atom	x (Å)	y (Å)
C1	0.110	0.627
N2	0.110	-0.579
H3	-0.663	1.404
H4	-0.760	-1.111

	C1	N2	H3	H4
C1		1.2064	1.0957	1.9433
N2	1.2064		2.1284	1.0193
H3	1.0957	2.1284		2.5163
H4	1.9433	1.0193	2.5163

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCD/aug-cc-pVTZ

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	-93.791890
Energy at 298.15K	-93.793223
HF Energy	-93.439114
Nuclear repulsion energy	28.488238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3392	38.47
2	A'	3075	2943	85.51
3	A'	2253	2156	331.30
4	A'	1192	1141	13.53
5	A'	866	829	333.22
6	A"	971	929	143.30

Atom	x (Å)	y (Å)
C1	-0.001	0.639
N2	-0.001	-0.575
H3	0.886	1.280
H4	-0.878	-1.085

	C1	N2	H3	H4
C1		1.2137	1.0941	1.9340
N2	1.2137		2.0559	1.0144
H3	1.0941	2.0559		2.9500
H4	1.9340	1.0144	2.9500