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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	-93.933343
Energy at 298.15K	-93.934642
HF Energy	-93.933343
Nuclear repulsion energy	28.205826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3208	3.37
2	A'	3025	2879	53.58
3	A'	1889	1797	29.40
4	A'	1035	985	129.82
5	A'	876	833	123.18
6	A"	921	876	6.07

Atom	x (Å)	y (Å)
C1	0.111	0.636
N2	0.111	-0.589
H3	-0.671	1.409
H4	-0.774	-1.107

	C1	N2	H3	H4
C1		1.2249	1.0989	1.9555
N2	1.2249		2.1448	1.0257
H3	1.0989	2.1448		2.5183
H4	1.9555	1.0257	2.5183

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	-93.941206
Energy at 298.15K	-93.942553
HF Energy	-93.941206
Nuclear repulsion energy	28.142318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3324	4.09
2	A'	3069	2920	30.77
3	A'	1842	1753	28.91
4	A'	1217	1158	10.49
5	A'	918	874	223.70
6	A"	991	942	114.97

Atom	x (Å)	y (Å)
C1	-0.000	0.648
N2	-0.000	-0.586
H3	0.904	1.272
H4	-0.904	-1.060

	C1	N2	H3	H4
C1		1.2344	1.0977	1.9329
N2	1.2344		2.0657	1.0205
H3	1.0977	2.0657		2.9502
H4	1.9329	1.0205	2.9502

Number	Element	Mulliken
1	C	0.038
2	N	-0.453
3	H	0.141
4	H	0.274

	x	y	z	Total
	-2.203	0.461	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	1.938	0.040	0.000
y	0.040	3.795	0.000
z	0.000	0.000	1.203

<r²>	16.574
(<r²>)^1/2	4.071