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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	-93.895774
Energy at 298.15K	-93.891872
HF Energy	-93.392963
Nuclear repulsion energy	28.231203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3376	2.51
2	A'	3249	3061	33.03
3	A'	1666	1570	0.67
4	A'	1266	1193	116.70
5	A'	1013	954	45.48
6	A"	1063	1002	8.56

Atom	x (Å)	y (Å)
C1	0.107	0.629
N2	0.107	-0.574
H3	-0.667	1.414
H4	-0.724	-1.172

	C1	N2	H3	H4
C1		1.2029	1.1024	1.9840
N2	1.2029		2.1334	1.0244
H3	1.1024	2.1334		2.5873
H4	1.9840	1.0244	2.5873

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: G3

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	-93.902855
Energy at 298.15K	-93.904285
HF Energy	-93.398748
Nuclear repulsion energy	28.277958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3465	3.75
2	A'	3294	3104	20.15
3	A'	1704	1606	10.87
4	A'	1332	1255	19.30
5	A'	1033	973	169.61
6	A"	1100	1036	98.79

Atom	x (Å)	y (Å)
C1	-0.004	0.643
N2	-0.004	-0.570
H3	0.910	1.255
H4	-0.862	-1.122

	C1	N2	H3	H4
C1		1.2138	1.0997	1.9623
N2	1.2138		2.0417	1.0197
H3	1.0997	2.0417		2.9645
H4	1.9623	1.0197	2.9645