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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	-93.685435
Energy at 298.15K	-93.686745
HF Energy	-93.398051
Nuclear repulsion energy	28.445753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3266	2.72
2	A'	3089	2896	150.05
3	A'	2294	2151	269.50
4	A'	1096	1027	116.57
5	A'	835	783	185.15
6	A"	977	916	7.04

Atom	x (Å)	y (Å)
C1	0.110	0.629
N2	0.110	-0.583
H3	-0.661	1.408
H4	-0.772	-1.099

	C1	N2	H3	H4
C1		1.2118	1.0962	1.9398
N2	1.2118		2.1352	1.0217
H3	1.0962	2.1352		2.5096
H4	1.9398	1.0217	2.5096

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCD/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	-93.694026
Energy at 298.15K	-93.695374
HF Energy	-93.403850
Nuclear repulsion energy	28.400586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3367	19.88
2	A'	3129	2934	120.57
3	A'	2343	2196	354.16
4	A'	1242	1164	11.82
5	A'	891	836	333.01
6	A"	1013	950	154.66

Atom	x (Å)	y (Å)
C1	-0.000	0.641
N2	-0.000	-0.578
H3	0.895	1.271
H4	-0.888	-1.073

	C1	N2	H3	H4
C1		1.2192	1.0946	1.9310
N2	1.2192		2.0543	1.0168
H3	1.0946	2.0543		2.9456
H4	1.9310	1.0168	2.9456