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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	-93.941223
Energy at 298.15K	-93.942520
HF Energy	-93.941223
Nuclear repulsion energy	28.255340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3185	7.49
2	A'	2970	2859	63.49
3	A'	1868	1799	27.86
4	A'	1016	978	149.24
5	A'	884	851	121.16
6	A"	912	878	7.05

Atom	x (Å)	y (Å)
C1	0.111	0.636
N2	0.111	-0.585
H3	-0.682	1.400
H4	-0.765	-1.121

	C1	N2	H3	H4
C1		1.2208	1.1010	1.9635
N2	1.2208		2.1370	1.0272
H3	1.1010	2.1370		2.5222
H4	1.9635	1.0272	2.5222

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/6-311G*

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	-93.949457
Energy at 298.15K	-93.950805
HF Energy	-93.949457
Nuclear repulsion energy	28.180932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3315	1.70
2	A'	3027	2914	33.46
3	A'	1815	1747	28.08
4	A'	1222	1176	13.10
5	A'	927	892	230.60
6	A"	985	948	127.76

Atom	x (Å)	y (Å)
C1	-0.001	0.648
N2	-0.001	-0.583
H3	0.909	1.264
H4	-0.898	-1.070

	C1	N2	H3	H4
C1		1.2315	1.0986	1.9387
N2	1.2315		2.0592	1.0211
H3	1.0986	2.0592		2.9522
H4	1.9387	1.0211	2.9522

Number	Element	Mulliken
1	C	-0.084
2	N	-0.446
3	H	0.218
4	H	0.312

	x	y	z	Total
	-2.330	0.354	0.000	2.356
CHELPG
AIM
ESP

	x	y	z
x	2.117	0.092	0.000
y	0.092	3.968	0.000
z	0.000	0.000	1.395

<r²>	16.694
(<r²>)^1/2	4.086