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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	-92.271775
Energy at 298.15K	-92.273070
HF Energy	-92.185637
Nuclear repulsion energy	27.811391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3022	1.53
2	A'	3345	2916	2.20
3	A'	1695	1478	11.09
4	A'	1207	1052	82.91
5	A'	853	743	70.70
6	A"	1168	1019	1.68

Atom	x (Å)	y (Å)
C1	0.117	0.637
N2	0.117	-0.601
H3	-0.659	1.433
H4	-0.860	-1.046

	C1	N2	H3	H4
C1		1.2376	1.1120	1.9454
N2	1.2376		2.1772	1.0732
H3	1.1120	2.1772		2.4873
H4	1.9454	1.0732	2.4873

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/STO-3G

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	-92.281043
Energy at 298.15K	-92.282377
HF Energy	-92.189830
Nuclear repulsion energy	27.958160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3147	5.76
2	A'	3351	2922	2.38
3	A'	1797	1567	26.23
4	A'	1312	1144	13.20
5	A'	906	790	217.93
6	A"	1245	1086	54.92

Atom	x (Å)	y (Å)
C1	0.003	0.645
N2	0.003	-0.589
H3	0.933	1.261
H4	-0.974	-1.012

	C1	N2	H3	H4
C1		1.2337	1.1155	1.9237
N2	1.2337		2.0704	1.0650
H3	1.1155	2.0704		2.9672
H4	1.9237	1.0650	2.9672