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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	-93.696162
Energy at 298.15K	-93.697477
HF Energy	-93.398444
Nuclear repulsion energy	28.006311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3217	3.15
2	A'	3085	2904	53.85
3	A'	1841	1733	22.31
4	A'	1088	1024	124.26
5	A'	903	850	110.58
6	A"	932	877	6.76

Atom	x (Å)	y (Å)
C1	0.112	0.643
N2	0.112	-0.596
H3	-0.673	1.405
H4	-0.786	-1.090

	C1	N2	H3	H4
C1		1.2396	1.0944	1.9520
N2	1.2396		2.1502	1.0248
H3	1.0944	2.1502		2.4975
H4	1.9520	1.0248	2.4975

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD/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	-93.704466
Energy at 298.15K	-93.705827
HF Energy	-93.403863
Nuclear repulsion energy	27.941629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3323	2.14
2	A'	3136	2953	32.99
3	A'	1799	1693	25.27
4	A'	1255	1181	12.99
5	A'	953	897	205.16
6	A"	1016	956	99.93

Atom	x (Å)	y (Å)
C1	0.001	0.655
N2	0.001	-0.594
H3	0.902	1.272
H4	-0.914	-1.046

	C1	N2	H3	H4
C1		1.2492	1.0922	1.9311
N2	1.2492		2.0723	1.0200
H3	1.0922	2.0723		2.9443
H4	1.9311	1.0200	2.9443