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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	-93.922895
Energy at 298.15K	-93.924188
HF Energy	-93.922895
Nuclear repulsion energy	28.160720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3199	4.34
2	A'	2998	2873	56.58
3	A'	1878	1799	27.44
4	A'	1021	979	129.53
5	A'	872	836	125.10
6	A"	909	871	6.13

Atom	x (Å)	y (Å)
C1	0.111	0.638
N2	0.111	-0.589
H3	-0.674	1.410
H4	-0.772	-1.115

	C1	N2	H3	H4
C1		1.2265	1.1011	1.9626
N2	1.2265		2.1474	1.0280
H3	1.1011	2.1474		2.5270
H4	1.9626	1.0280	2.5270

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/6-31G**

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	-93.930832
Energy at 298.15K	-93.932175
HF Energy	-93.930832
Nuclear repulsion energy	28.091056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3317	2.99
2	A'	3045	2918	32.56
3	A'	1826	1750	26.49
4	A'	1211	1161	10.51
5	A'	915	877	219.91
6	A"	983	942	113.37

Atom	x (Å)	y (Å)
C1	-0.000	0.650
N2	-0.000	-0.587
H3	0.908	1.271
H4	-0.906	-1.062

	C1	N2	H3	H4
C1		1.2367	1.0997	1.9369
N2	1.2367		2.0674	1.0227
H3	1.0997	2.0674		2.9547
H4	1.9369	1.0227	2.9547

Number	Element	Mulliken
1	C	0.036
2	N	-0.445
3	H	0.137
4	H	0.272

	x	y	z	Total
	-2.192	0.414	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	1.955	0.043	0.000
y	0.043	3.836	0.000
z	0.000	0.000	1.206

<r²>	16.611
(<r²>)^1/2	4.076