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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	-93.861053
Energy at 298.15K	-93.862344
HF Energy	-93.861053
Nuclear repulsion energy	28.141363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3219	1.25
2	A'	3007	2891	44.19
3	A'	1862	1790	34.55
4	A'	1012	974	143.72
5	A'	862	829	91.84
6	A"	897	863	3.08

Atom	x (Å)	y (Å)
C1	0.112	0.637
N2	0.112	-0.590
H3	-0.679	1.410
H4	-0.779	-1.105

	C1	N2	H3	H4
C1		1.2269	1.1056	1.9569
N2	1.2269		2.1502	1.0291
H3	1.1056	2.1502		2.5171
H4	1.9569	1.0291	2.5171

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-93.868570
Energy at 298.15K	-93.869909
HF Energy	-93.868570
Nuclear repulsion energy	28.087118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3335	9.42
2	A'	3053	2935	21.74
3	A'	1822	1752	34.70
4	A'	1177	1132	13.11
5	A'	899	865	216.36
6	A"	970	933	107.92

Atom	x (Å)	y (Å)
C1	0.000	0.648
N2	0.000	-0.587
H3	0.903	1.285
H4	-0.904	-1.066

	C1	N2	H3	H4
C1		1.2352	1.1043	1.9385
N2	1.2352		2.0778	1.0236
H3	1.1043	2.0778		2.9652
H4	1.9385	1.0236	2.9652

Number	Element	Mulliken
1	C	0.229
2	N	-0.138
3	H	-0.097
4	H	0.005

	x	y	z	Total
	-2.148	0.460	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	3.045	0.117	0.000
y	0.117	4.551	0.000
z	0.000	0.000	2.370

<r²>	16.938
(<r²>)^1/2	4.116