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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	-94.008857
Energy at 298.15K	-94.010148
HF Energy	-94.008857
Nuclear repulsion energy	28.339565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3197	1.57
2	A'	2964	2871	47.02
3	A'	1856	1799	32.80
4	A'	1002	971	148.06
5	A'	866	839	106.63
6	A"	902	874	4.11

Atom	x (Å)	y (Å)
C1	0.110	0.635
N2	0.110	-0.581
H3	-0.679	1.397
H4	-0.751	-1.137

	C1	N2	H3	H4
C1		1.2166	1.0964	1.9701
N2	1.2166		2.1297	1.0247
H3	1.0964	2.1297		2.5347
H4	1.9701	1.0247	2.5347

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-94.016108
Energy at 298.15K	-94.017447
HF Energy	-94.016108
Nuclear repulsion energy	28.268525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3319	8.54
2	A'	3013	2919	22.74
3	A'	1801	1745	32.53
4	A'	1182	1145	12.68
5	A'	909	880	219.80
6	A"	967	937	105.15

Atom	x (Å)	y (Å)
C1	-0.000	0.645
N2	-0.000	-0.581
H3	0.892	1.279
H4	-0.887	-1.084

	C1	N2	H3	H4
C1		1.2264	1.0943	1.9429
N2	1.2264		2.0630	1.0189
H3	1.0943	2.0630		2.9572
H4	1.9429	1.0189	2.9572

Number	Element	Mulliken
1	C	-0.165
2	N	-0.503
3	H	0.368
4	H	0.300

	x	y	z	Total
	-2.110	0.316	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	3.183	0.140	0.000
y	0.140	4.694	0.000
z	0.000	0.000	2.493

<r²>	16.868
(<r²>)^1/2	4.107