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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	-16.628086
Energy at 298.15K	-16.629346
HF Energy	-16.628086
Nuclear repulsion energy	15.397300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3173	12.90
2	A'	2912	2837	75.94
3	A'	1770	1725	27.93
4	A'	955	930	80.33
5	A'	800	780	245.06
6	A"	892	869	9.78

Atom	x (Å)	y (Å)
C1	0.106	0.656
N2	0.106	-0.592
H3	-0.675	1.440
H4	-0.706	-1.233

	C1	N2	H3	H4
C1		1.2476	1.1068	2.0554
N2	1.2476		2.1768	1.0342
H3	1.1068	2.1768		2.6727
H4	2.0554	1.0342	2.6727

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/CEP-121G

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	-16.637521
Energy at 298.15K	-16.638860
HF Energy	-16.637521
Nuclear repulsion energy	15.369169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3314	1.31
2	A'	2997	2921	38.13
3	A'	1695	1652	25.56
4	A'	1185	1155	11.07
5	A'	893	870	266.76
6	A"	981	956	163.12

Atom	x (Å)	y (Å)
C1	-0.002	0.668
N2	-0.002	-0.595
H3	0.905	1.294
H4	-0.875	-1.138

	C1	N2	H3	H4
C1		1.2627	1.1025	2.0055
N2	1.2627		2.0955	1.0280
H3	1.1025	2.0955		3.0138
H4	2.0055	1.0280	3.0138

Number	Element	Mulliken
1	C	-0.202
2	N	-0.186
3	H	0.132
4	H	0.256

	x	y	z	Total
	-2.627	0.196	0.000	2.634
CHELPG
AIM
ESP

	x	y	z
x	2.118	0.125	0.000
y	0.125	4.509	0.000
z	0.000	0.000	1.400

<r²>	15.705
(<r²>)^1/2	3.963