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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	-93.405215
Energy at 298.15K	-93.406592
HF Energy	-93.405215
Nuclear repulsion energy	28.180193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3064	5.07
2	A'	3201	2755	25.81
3	A'	1677	1443	1.25
4	A'	1250	1076	121.07
5	A'	1005	865	30.31
6	A"	1046	900	4.08

Atom	x (Å)	y (Å)
C1	0.115	0.635
N2	0.115	-0.599
H3	-0.673	1.394
H4	-0.816	-1.013

	C1	N2	H3	H4
C1		1.2339	1.0937	1.8923
N2	1.2339		2.1428	1.0182
H3	1.0937	2.1428		2.4112
H4	1.8923	1.0182	2.4112

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROHF/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	-93.410473
Energy at 298.15K	-93.411863
HF Energy	-93.410473
Nuclear repulsion energy	28.210985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3143	8.48
2	A'	3239	2788	16.24
3	A'	1713	1474	13.08
4	A'	1310	1127	15.08
5	A'	1019	877	162.05
6	A"	1079	929	98.67

Atom	x (Å)	y (Å)
C1	0.004	0.641
N2	0.004	-0.593
H3	0.875	1.300
H4	-0.925	-0.999

	C1	N2	H3	H4
C1		1.2343	1.0919	1.8855
N2	1.2343		2.0834	1.0140
H3	1.0919	2.0834		2.9199
H4	1.8855	1.0140	2.9199

Number	Element	Mulliken
1	C	0.021
2	N	-0.213
3	H	0.071
4	H	0.121

	x	y	z	Total
	-2.150	0.925	0.000	2.340
CHELPG
AIM
ESP

<r²>	16.647
(<r²>)^1/2	4.080

Number	Element	Mulliken
1	C	-0.009
2	N	-0.213
3	H	0.087
4	H	0.135