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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	-93.316055
Energy at 298.15K	-93.317332
HF Energy	-93.316055
Nuclear repulsion energy	27.828281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2997	2858	22.91
2	A'	2848	2716	79.23
3	A'	1807	1723	10.23
4	A'	922	879	93.85
5	A'	892	851	189.86
6	A"	907	865	7.36

Atom	x (Å)	y (Å)
C1	0.107	0.648
N2	0.107	-0.587
H3	-0.667	1.444
H4	-0.729	-1.225

	C1	N2	H3	H4
C1		1.2349	1.1105	2.0512
N2	1.2349		2.1733	1.0519
H3	1.1105	2.1733		2.6693
H4	2.0512	1.0519	2.6693

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBE/3-21G*

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	-93.323013
Energy at 298.15K	-93.324354
HF Energy	-93.323013
Nuclear repulsion energy	27.702487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3050	1.82
2	A'	2921	2786	39.66
3	A'	1714	1635	7.26
4	A'	1180	1125	17.45
5	A'	924	881	212.51
6	A"	983	937	120.28

Atom	x (Å)	y (Å)
C1	-0.002	0.663
N2	-0.002	-0.590
H3	0.923	1.275
H4	-0.898	-1.123

	C1	N2	H3	H4
C1		1.2527	1.1088	1.9980
N2	1.2527		2.0814	1.0426
H3	1.1088	2.0814		3.0107
H4	1.9980	1.0426	3.0107

Number	Element	Mulliken
1	C	0.036
2	N	-0.513
3	H	0.194
4	H	0.283

	x	y	z	Total
	-2.316	-0.036	0.000	2.316
CHELPG
AIM
ESP

	x	y	z
x	1.623	0.121	0.000
y	0.121	3.852	0.000
z	0.000	0.000	0.961

<r²>	16.999
(<r²>)^1/2	4.123