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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	-16.653027
Energy at 298.15K	-16.654296
HF Energy	-16.653027
Nuclear repulsion energy	15.425610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3180	2.38
2	A'	2976	2874	59.60
3	A'	1813	1751	34.64
4	A'	1010	976	130.21
5	A'	849	820	101.61
6	A"	866	836	1.62

Atom	x (Å)	y (Å)
C1	0.114	0.648
N2	0.114	-0.602
H3	-0.685	1.421
H4	-0.799	-1.096

	C1	N2	H3	H4
C1		1.2491	1.1124	1.9681
N2	1.2491		2.1750	1.0384
H3	1.1124	2.1750		2.5196
H4	1.9681	1.0384	2.5196

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/CEP-31G*

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	-16.663350
Energy at 298.15K	-16.664683
HF Energy	-16.663350
Nuclear repulsion energy	15.406022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3312	2.64
2	A'	3035	2931	34.50
3	A'	1766	1705	36.27
4	A'	1210	1168	13.12
5	A'	906	875	216.29
6	A"	959	926	131.58

Atom	x (Å)	y (Å)
C1	0.001	0.660
N2	0.001	-0.599
H3	0.920	1.282
H4	-0.927	-1.052

	C1	N2	H3	H4
C1		1.2591	1.1096	1.9473
N2	1.2591		2.0933	1.0320
H3	1.1096	2.0933		2.9759
H4	1.9473	1.0320	2.9759

Number	Element	Mulliken
1	C	-0.420
2	N	-0.052
3	H	0.206
4	H	0.266

	x	y	z	Total
	-2.535	0.546	0.000	2.593
CHELPG
AIM
ESP

	x	y	z
x	1.975	0.223	0.000
y	0.223	3.922	0.000
z	0.000	0.000	1.476

<r²>	15.377
(<r²>)^1/2	3.921