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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	-93.414380
Energy at 298.15K	-93.415759
HF Energy	-93.414380
Nuclear repulsion energy	28.330178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3072	1.32
2	A'	3208	2744	32.94
3	A'	1675	1433	2.13
4	A'	1256	1075	121.54
5	A'	1008	862	43.52
6	A"	1061	907	7.31

Atom	x (Å)	y (Å)
C1	0.113	0.634
N2	0.113	-0.594
H3	-0.672	1.382
H4	-0.800	-1.025

	C1	N2	H3	H4
C1		1.2282	1.0846	1.8935
N2	1.2282		2.1268	1.0096
H3	1.0846	2.1268		2.4104
H4	1.8935	1.0096	2.4104

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROHF/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	-93.420371
Energy at 298.15K	-93.421764
HF Energy	-93.420371
Nuclear repulsion energy	28.367738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3157	3.11
2	A'	3252	2782	20.25
3	A'	1715	1468	17.70
4	A'	1329	1137	19.53
5	A'	1031	882	179.46
6	A"	1095	937	108.99

Atom	x (Å)	y (Å)
C1	0.003	0.640
N2	0.003	-0.588
H3	0.868	1.290
H4	-0.909	-1.012

	C1	N2	H3	H4
C1		1.2284	1.0822	1.8865
N2	1.2284		2.0684	1.0051
H3	1.0822	2.0684		2.9079
H4	1.8865	1.0051	2.9079

Number	Element	Mulliken
1	C	-0.031
2	N	-0.511
3	H	0.222
4	H	0.320

	x	y	z	Total
	-2.328	0.981	0.000	2.526
CHELPG
AIM
ESP

<r²>	16.631
(<r²>)^1/2	4.078

Number	Element	Mulliken
1	C	-0.058
2	N	-0.514
3	H	0.241
4	H	0.331