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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	-92.272262
Energy at 298.15K	-92.273557
HF Energy	-92.185563
Nuclear repulsion energy	27.818011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3081	1.50
2	A'	3345	2973	2.21
3	A'	1699	1511	10.92
4	A'	1206	1072	83.30
5	A'	851	757	71.45
6	A"	1169	1039	1.69

Atom	x (Å)	y (Å)
C1	0.117	0.636
N2	0.117	-0.601
H3	-0.659	1.433
H4	-0.859	-1.047

	C1	N2	H3	H4
C1		1.2372	1.1120	1.9456
N2	1.2372		2.1769	1.0731
H3	1.1120	2.1769		2.4881
H4	1.9456	1.0731	2.4881

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/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	-92.281543
Energy at 298.15K	-92.282877
HF Energy	-92.189761
Nuclear repulsion energy	27.964139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3209	5.79
2	A'	3351	2979	2.41
3	A'	1803	1602	26.99
4	A'	1312	1166	13.19
5	A'	905	805	219.37
6	A"	1245	1107	55.19

Atom	x (Å)	y (Å)
C1	0.003	0.645
N2	0.003	-0.588
H3	0.933	1.261
H4	-0.974	-1.012

	C1	N2	H3	H4
C1		1.2333	1.1155	1.9238
N2	1.2333		2.0699	1.0649
H3	1.1155	2.0699		2.9672
H4	1.9238	1.0649	2.9672