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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	-93.869294
Energy at 298.15K	-93.870564
HF Energy	-93.869294
Nuclear repulsion energy	28.046716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3141	16.84
2	A'	2871	2845	67.31
3	A'	1818	1801	18.49
4	A'	956	948	146.93
5	A'	852	844	101.45
6	A"	873	865	4.53

Atom	x (Å)	y (Å)
C1	0.112	0.640
N2	0.112	-0.588
H3	-0.683	1.415
H4	-0.768	-1.139

	C1	N2	H3	H4
C1		1.2285	1.1096	1.9850
N2	1.2285		2.1549	1.0380
H3	1.1096	2.1549		2.5554
H4	1.9850	1.0380	2.5554

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBE/6-311G**

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	-93.876900
Energy at 298.15K	-93.878231
HF Energy	-93.876900
Nuclear repulsion energy	27.959259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3292	1.70
2	A'	2925	2899	34.49
3	A'	1757	1741	18.46
4	A'	1170	1160	9.22
5	A'	892	884	203.07
6	A"	955	946	112.60

Atom	x (Å)	y (Å)
C1	-0.001	0.654
N2	-0.001	-0.588
H3	0.922	1.266
H4	-0.910	-1.074

	C1	N2	H3	H4
C1		1.2412	1.1077	1.9520
N2	1.2412		2.0708	1.0310
H3	1.1077	2.0708		2.9719
H4	1.9520	1.0310	2.9719

Number	Element	Mulliken
1	C	-0.036
2	N	-0.281
3	H	0.124
4	H	0.194

	x	y	z	Total
	-2.167	0.213	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	2.268	0.102	0.000
y	0.102	4.180	0.000
z	0.000	0.000	1.453

<r²>	16.887
(<r²>)^1/2	4.109