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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	-92.187119
Energy at 298.15K	-92.188342
HF Energy	-92.187119
Nuclear repulsion energy	27.420843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2937	1.29
2	A'	3187	2854	2.50
3	A'	1887	1689	3.27
4	A'	976	874	124.83
5	A'	910	815	88.17
6	A"	912	817	4.47

Atom	x (Å)	y (Å)
C1	0.115	0.657
N2	0.115	-0.600
H3	-0.698	1.423
H4	-0.803	-1.167

	C1	N2	H3	H4
C1		1.2565	1.1175	2.0417
N2	1.2565		2.1803	1.0790
H3	1.1175	2.1803		2.5923
H4	2.0417	1.0790	2.5923

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: LSDA/STO-3G

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	-92.198773
Energy at 298.15K	-92.200082
HF Energy	-92.198773
Nuclear repulsion energy	27.244771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3060	0.49
2	A'	3234	2896	0.12
3	A'	1784	1598	3.87
4	A'	1261	1129	11.52
5	A'	960	859	155.59
6	A"	1025	918	66.39

Atom	x (Å)	y (Å)
C1	0.000	0.674
N2	0.000	-0.603
H3	0.972	1.231
H4	-0.975	-1.053

	C1	N2	H3	H4
C1		1.2774	1.1201	1.9831
N2	1.2774		2.0760	1.0739
H3	1.1201	2.0760		3.0012
H4	1.9831	1.0739	3.0012

Number	Element	Mulliken
1	C	-0.025
2	N	-0.274
3	H	0.101
4	H	0.198

	x	y	z	Total
	-2.034	0.149	0.000	2.039
CHELPG
AIM
ESP

	x	y	z
x	0.844	0.154	0.000
y	0.154	2.294	0.000
z	0.000	0.000	0.482

<r²>	16.467
(<r²>)^1/2	4.058