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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	-93.392963
Energy at 298.15K	-93.394340
HF Energy	-93.392963
Nuclear repulsion energy	28.231203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3220	2.51
2	A'	3249	2919	33.03
3	A'	1666	1497	0.67
4	A'	1266	1137	116.70
5	A'	1013	910	45.48
6	A"	1063	955	8.56

Atom	x (Å)	y (Å)
C1	0.112	0.633
N2	0.112	-0.593
H3	-0.665	1.390
H4	-0.790	-1.042

	C1	N2	H3	H4
C1		1.2260	1.0845	1.9028
N2	1.2260		2.1294	1.0080
H3	1.0845	2.1294		2.4351
H4	1.9028	1.0080	2.4351

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/6-31G*

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	-93.398748
Energy at 298.15K	-93.400140
HF Energy	-93.398748
Nuclear repulsion energy	28.277958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3305	3.75
2	A'	3294	2960	20.15
3	A'	1704	1531	10.87
4	A'	1332	1197	19.30
5	A'	1033	928	169.61
6	A"	1100	988	98.79

Atom	x (Å)	y (Å)
C1	0.003	0.641
N2	0.003	-0.589
H3	0.874	1.281
H4	-0.911	-1.006

	C1	N2	H3	H4
C1		1.2301	1.0806	1.8834
N2	1.2301		2.0627	1.0042
H3	1.0806	2.0627		2.9006
H4	1.8834	1.0042	2.9006

Number	Element	Mulliken
1	C	0.040
2	N	-0.569
3	H	0.178
4	H	0.351

	x	y	z	Total
	-2.254	1.024	0.000	2.476
CHELPG
AIM
ESP

	x	y	z
x	1.825	-0.027	0.000
y	-0.027	3.500	0.000
z	0.000	0.000	1.151

<r²>	16.621
(<r²>)^1/2	4.077