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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	-93.049321
Energy at 298.15K	-93.050648
HF Energy	-92.863315
Nuclear repulsion energy	28.156176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3080	1.54
2	A'	3001	2825	74.49
3	A'	1992	1875	48.31
4	A'	1066	1003	98.51
5	A'	883	831	239.35
6	A"	1016	957	10.73

Atom	x (Å)	y (Å)
C1	0.105	0.640
N2	0.105	-0.583
H3	-0.648	1.438
H4	-0.721	-1.199

	C1	N2	H3	H4
C1		1.2226	1.0975	2.0166
N2	1.2226		2.1565	1.0313
H3	1.0975	2.1565		2.6384
H4	2.0166	1.0313	2.6384

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CISD/3-21G

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	-93.055827
Energy at 298.15K	-93.057198
HF Energy	-92.868693
Nuclear repulsion energy	28.088986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3211	2.31
2	A'	3059	2880	44.39
3	A'	1965	1849	74.42
4	A'	1241	1169	24.62
5	A'	951	895	303.94
6	A"	1063	1001	138.83

Atom	x (Å)	y (Å)
C1	-0.001	0.651
N2	-0.001	-0.583
H3	0.884	1.297
H4	-0.872	-1.125

	C1	N2	H3	H4
C1		1.2340	1.0949	1.9777
N2	1.2340		2.0771	1.0255
H3	1.0949	2.0771		2.9904
H4	1.9777	1.0255	2.9904