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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	-93.701963
Energy at 298.15K	-93.703261
HF Energy	-93.413066
Nuclear repulsion energy	28.475215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3262	1.01
2	A'	3006	2871	165.18
3	A'	2276	2174	273.85
4	A'	1058	1011	132.78
5	A'	826	789	208.05
6	A"	955	912	6.36

Atom	x (Å)	y (Å)
C1	0.110	0.628
N2	0.110	-0.580
H3	-0.670	1.407
H4	-0.766	-1.109

	C1	N2	H3	H4
C1		1.2080	1.1028	1.9448
N2	1.2080		2.1350	1.0232
H3	1.1028	2.1350		2.5173
H4	1.9448	1.0232	2.5173

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCD/6-311G*

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	-93.711040
Energy at 298.15K	-93.712381
HF Energy	-93.419257
Nuclear repulsion energy	28.416602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3381	19.66
2	A'	3046	2909	118.14
3	A'	2314	2210	343.87
4	A'	1235	1179	16.17
5	A'	880	840	376.53
6	A"	989	944	183.24

Atom	x (Å)	y (Å)
C1	-0.002	0.641
N2	-0.002	-0.576
H3	0.903	1.268
H4	-0.882	-1.085

	C1	N2	H3	H4
C1		1.2165	1.1011	1.9374
N2	1.2165		2.0538	1.0171
H3	1.1011	2.0538		2.9536
H4	1.9374	1.0171	2.9536