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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	-93.724600
Energy at 298.15K	-93.725861
HF Energy	-93.411062
Nuclear repulsion energy	28.184777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3359	3281
2	A'	2989	2920
3	A'	2343	2289
4	A'	1046	1022
5	A'	792	774
6	A"	947	925

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.586
H3	-0.680	1.420
H4	-0.766	-1.128

	C1	N2	H3	H4
C1		1.2207	1.1147	1.9692
N2	1.2207		2.1564	1.0311
H3	1.1147	2.1564		2.5500
H4	1.9692	1.0311	2.5500

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4/aug-cc-pVDZ

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	-93.733597
Energy at 298.15K	-93.734911
HF Energy	-93.416634
Nuclear repulsion energy	28.128112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3490	3409
2	A'	3034	2964
3	A'	2401	2346
4	A'	1226	1197
5	A'	856	836
6	A"	991	968

Atom	x (Å)	y (Å)
C1	-0.003	0.649
N2	-0.003	-0.580
H3	0.919	1.273
H4	-0.885	-1.103

	C1	N2	H3	H4
C1		1.2293	1.1135	1.9618
N2	1.2293		2.0702	1.0257
H3	1.1135	2.0702		2.9838
H4	1.9618	1.0257	2.9838