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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	-93.928019
Energy at 298.15K	-93.929310
HF Energy	-93.928019
Nuclear repulsion energy	28.088461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3171	5.99
2	A'	2974	2870	52.93
3	A'	1868	1803	25.59
4	A'	1006	971	148.13
5	A'	872	841	93.72
6	A"	897	866	3.21

Atom	x (Å)	y (Å)
C1	0.113	0.637
N2	0.113	-0.591
H3	-0.678	1.416
H4	-0.787	-1.103

	C1	N2	H3	H4
C1		1.2279	1.1100	1.9584
N2	1.2279		2.1572	1.0348
H3	1.1100	2.1572		2.5213
H4	1.9584	1.0348	2.5213

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/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	-93.935388
Energy at 298.15K	-93.936727
HF Energy	-93.935388
Nuclear repulsion energy	28.014114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3295	5.59
2	A'	3020	2914	29.12
3	A'	1819	1755	24.96
4	A'	1196	1154	9.08
5	A'	904	872	212.62
6	A"	969	935	109.03

Atom	x (Å)	y (Å)
C1	-0.000	0.650
N2	-0.000	-0.588
H3	0.917	1.273
H4	-0.916	-1.057

	C1	N2	H3	H4
C1		1.2383	1.1088	1.9377
N2	1.2383		2.0747	1.0290
H3	1.1088	2.0747		2.9649
H4	1.9377	1.0290	2.9649

Number	Element	Mulliken
1	C	-0.056
2	N	-0.138
3	H	0.076
4	H	0.118

	x	y	z	Total
	-2.106	0.337	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	2.095	0.061	0.000
y	0.061	3.845	0.000
z	0.000	0.000	1.337

<r²>	16.689
(<r²>)^1/2	4.085