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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	-93.927394
Energy at 298.15K	-93.928682
HF Energy	-93.927394
Nuclear repulsion energy	28.221953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3216	3.41
2	A'	2990	2875	48.05
3	A'	1872	1799	24.97
4	A'	1009	971	129.09
5	A'	855	822	124.36
6	A"	909	873	4.97

Atom	x (Å)	y (Å)
C1	0.111	0.636
N2	0.111	-0.587
H3	-0.675	1.407
H4	-0.766	-1.119

	C1	N2	H3	H4
C1		1.2232	1.1005	1.9622
N2	1.2232		2.1429	1.0259
H3	1.1005	2.1429		2.5272
H4	1.9622	1.0259	2.5272

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-93.934867
Energy at 298.15K	-93.936208
HF Energy	-93.934867
Nuclear repulsion energy	28.148797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3327	5.61
2	A'	3034	2917	29.16
3	A'	1819	1749	25.38
4	A'	1199	1153	8.26
5	A'	905	870	218.43
6	A"	982	944	97.76

Atom	x (Å)	y (Å)
C1	-0.000	0.648
N2	-0.000	-0.585
H3	0.906	1.271
H4	-0.900	-1.067

	C1	N2	H3	H4
C1		1.2333	1.0996	1.9369
N2	1.2333		2.0655	1.0209
H3	1.0996	2.0655		2.9544
H4	1.9369	1.0209	2.9544

Number	Element	Mulliken
1	C	-0.138
2	N	-0.304
3	H	0.167
4	H	0.274

	x	y	z	Total
	-2.035	0.352	0.000	2.065
CHELPG
AIM
ESP

	x	y	z
x	2.143	0.056	0.000
y	0.056	3.834	0.000
z	0.000	0.000	1.520

<r²>	16.539
(<r²>)^1/2	4.067