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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	-93.848608
Energy at 298.15K	-93.849872
HF Energy	-93.848608
Nuclear repulsion energy	27.877558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3113	17.50
2	A'	2865	2849	67.44
3	A'	1819	1809	17.36
4	A'	951	945	149.86
5	A'	851	846	84.60
6	A"	858	853	2.92

Atom	x (Å)	y (Å)
C1	0.113	0.642
N2	0.113	-0.593
H3	-0.685	1.427
H4	-0.787	-1.126

	C1	N2	H3	H4
C1		1.2355	1.1200	1.9843
N2	1.2355		2.1727	1.0461
H3	1.1200	2.1727		2.5556
H4	1.9843	1.0461	2.5556

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBE/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	-93.855966
Energy at 298.15K	-93.857292
HF Energy	-93.855966
Nuclear repulsion energy	27.788358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3267	2.00
2	A'	2917	2900	36.49
3	A'	1758	1748	16.89
4	A'	1168	1161	8.44
5	A'	884	879	192.07
6	A"	944	938	99.04

Atom	x (Å)	y (Å)
C1	-0.001	0.657
N2	-0.001	-0.592
H3	0.937	1.267
H4	-0.925	-1.066

	C1	N2	H3	H4
C1		1.2484	1.1187	1.9549
N2	1.2484		2.0815	1.0387
H3	1.1187	2.0815		2.9845
H4	1.9549	1.0387	2.9845

Number	Element	Mulliken
1	C	-0.066
2	N	-0.100
3	H	0.061
4	H	0.104

	x	y	z	Total
	-2.020	0.173	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	2.193	0.081	0.000
y	0.081	4.033	0.000
z	0.000	0.000	1.350

<r²>	16.897
(<r²>)^1/2	4.111