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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	-93.806049
Energy at 298.15K	-93.802159
HF Energy	-93.392783
Nuclear repulsion energy	28.239792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3589	2.17
2	A'	3232	3232	31.95
3	A'	1671	1671	0.91
4	A'	1264	1264	120.77
5	A'	1009	1009	41.12
6	A"	1060	1060	9.03

Atom	x (Å)	y (Å)
C1	0.112	0.633
N2	0.112	-0.593
H3	-0.667	1.391
H4	-0.790	-1.038

	C1	N2	H3	H4
C1		1.2256	1.0876	1.8994
N2	1.2256		2.1316	1.0066
H3	1.0876	2.1316		2.4328
H4	1.8994	1.0066	2.4328

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CBS-Q

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	-93.813188
Energy at 298.15K	-93.814617
HF Energy	-93.398441
Nuclear repulsion energy	28.279953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3683	2.73
2	A'	3273	3273	19.80
3	A'	1710	1710	13.74
4	A'	1326	1326	18.51
5	A'	1029	1029	170.15
6	A"	1096	1096	98.85

Atom	x (Å)	y (Å)
C1	0.002	0.641
N2	0.002	-0.589
H3	0.878	1.280
H4	-0.910	-1.004

	C1	N2	H3	H4
C1		1.2299	1.0842	1.8810
N2	1.2299		2.0638	1.0027
H3	1.0842	2.0638		2.9007
H4	1.8810	1.0027	2.9007