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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	-93.927757
Energy at 298.15K	-93.929058
HF Energy	-93.927757
Nuclear repulsion energy	28.191370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3172	3.93
2	A'	3033	2876	59.29
3	A'	1888	1790	29.12
4	A'	1043	989	135.17
5	A'	888	842	122.12
6	A"	922	875	6.66

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.589
H3	-0.673	1.407
H4	-0.775	-1.108

	C1	N2	H3	H4
C1		1.2255	1.0992	1.9572
N2	1.2255		2.1440	1.0271
H3	1.0992	2.1440		2.5170
H4	1.9572	1.0271	2.5170

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: mPW1PW91/6-31G*

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	-93.935955
Energy at 298.15K	-93.937303
HF Energy	-93.935955
Nuclear repulsion energy	28.129910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3292	2.98
2	A'	3082	2922	33.33
3	A'	1841	1746	29.14
4	A'	1231	1167	12.10
5	A'	929	881	225.44
6	A"	995	943	116.70

Atom	x (Å)	y (Å)
C1	-0.000	0.649
N2	-0.000	-0.586
H3	0.906	1.268
H4	-0.904	-1.061

	C1	N2	H3	H4
C1		1.2351	1.0975	1.9349
N2	1.2351		2.0634	1.0216
H3	1.0975	2.0634		2.9502
H4	1.9349	1.0216	2.9502

Number	Element	Mulliken
1	C	-0.010
2	N	-0.501
3	H	0.177
4	H	0.334

	x	y	z	Total
	-2.239	0.471	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	1.916	0.043	0.000
y	0.043	3.776	0.000
z	0.000	0.000	1.183

<r²>	16.594
(<r²>)^1/2	4.074