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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ^-
3	1	yes	C*V	¹Σ⁺

	hartrees
Energy at 0K	-54.493590
Energy at 298.15K	-54.493549
HF Energy	-54.493590
Nuclear repulsion energy	3.343416

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.138
H2	0.000	0.000	-0.969

	N1	H2
N1		1.1079
H2	1.1079

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.105
2	H	0.105

All results from a given calculation for NH (Imidogen)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State 1 (³Σ^-)

State 2 (¹Δ)

State 3 (¹Σ⁺)

	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	-54.382969
Energy at 298.15K
Nuclear repulsion energy	3.341922

<r²>	4.413
(<r²>)^1/2	2.101

	N1	H2
N1		1.1084
H2	1.1084

<r²>	4.413
(<r²>)^1/2	2.101

All results from a given calculation for NH (Imidogen)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State 1 (3Σ-)

State 2 (1Δ)

State 3 (1Σ+)

State 1 (³Σ^-)

State 2 (¹Δ)

State 3 (¹Σ⁺)