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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	-93.988595
Energy at 298.15K	-93.989888
HF Energy	-93.988595
Nuclear repulsion energy	28.250111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3172	6.03
2	A'	2948	2850	55.27
3	A'	1861	1799	25.53
4	A'	1002	969	149.90
5	A'	875	846	109.43
6	A"	905	875	5.08

Atom	x (Å)	y (Å)
C1	0.111	0.636
N2	0.111	-0.585
H3	-0.678	1.403
H4	-0.763	-1.127

	C1	N2	H3	H4
C1		1.2206	1.1002	1.9676
N2	1.2206		2.1386	1.0286
H3	1.1002	2.1386		2.5315
H4	1.9676	1.0286	2.5315

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/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	-93.996184
Energy at 298.15K	-93.997528
HF Energy	-93.996184
Nuclear repulsion energy	28.164038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3302	4.18
2	A'	2997	2898	29.37
3	A'	1802	1742	25.59
4	A'	1200	1160	10.11
5	A'	914	884	220.25
6	A"	974	942	120.06

Atom	x (Å)	y (Å)
C1	-0.000	0.648
N2	-0.000	-0.584
H3	0.904	1.271
H4	-0.899	-1.072

	C1	N2	H3	H4
C1		1.2320	1.0983	1.9409
N2	1.2320		2.0634	1.0224
H3	1.0983	2.0634		2.9564
H4	1.9409	1.0224	2.9564

Number	Element	Mulliken
1	C	-0.021
2	N	-0.296
3	H	0.120
4	H	0.197

	x	y	z	Total
	-2.216	0.312	0.000	2.238
CHELPG
AIM
ESP

	x	y	z
x	2.169	0.088	0.000
y	0.088	4.013	0.000
z	0.000	0.000	1.435

<r²>	16.733
(<r²>)^1/2	4.091