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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-131.262906
Energy at 298.15K	-131.262240
HF Energy	-131.262906
Nuclear repulsion energy	47.264109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3253	33.28
2	A'	1834	1743	36.04
3	A'	1243	1182	8.01
4	A'	498	473	31.84
5	A'	396	376	16.50
6	A"	450	427	1.95

Atom	x (Å)	y (Å)
C1	0.071	-1.224
C2	0.000	0.087
N3	-0.154	1.278
H4	0.649	-2.127

	C1	C2	N3	H4
C1		1.3125	2.5118	1.0723
C2	1.3125		1.2010	2.3070
N3	2.5118	1.2010		3.4983
H4	1.0723	2.3070	3.4983

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	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	-131.262126
Energy at 298.15K
HF Energy	-131.262126
Nuclear repulsion energy	47.325608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3310	65.54
2	Σ	1762	1674	40.49
3	Σ	1289	1225	5.53
4	Π	451	429	0.82
4	Π	451	429	0.82
5	Π	307i	292i	52.24
5	Π	307i	292i	52.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.082
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.278

	C1	C2	N3	H4
C1		1.2931	2.5037	1.0676
C2	1.2931		1.2106	2.3606
N3	2.5037	1.2106		3.5712
H4	1.0676	2.3606	3.5712

	hartrees
Energy at 0K	-131.229635
Energy at 298.15K	-131.229072
HF Energy	-131.229635
Nuclear repulsion energy	46.965791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2955	11.78
2	A'	2135	2029	18.94
3	A'	1109	1054	36.18
4	A'	938	892	52.91
5	A'	446	424	23.41
6	A"	320	304	10.07

Atom	x (Å)	y (Å)
C1	0.116	-1.278
C2	0.000	0.092
N3	-0.266	1.244
H4	1.170	-1.592

	C1	C2	N3	H4
C1		1.3748	2.5507	1.1006
C2	1.3748		1.1824	2.0510
N3	2.5507	1.1824		3.1793
H4	1.1006	2.0510	3.1793

Number	Element	Mulliken
1	C	-0.091
2	C	0.282
3	N	-0.467
4	H	0.276

	x	y	z	Total
	0.000	0.000	-3.304	3.304
CHELPG
AIM
ESP

<r²>	35.910
(<r²>)^1/2	5.993

Number	Element	Mulliken
1	C	-0.127
2	C	0.315
3	N	-0.404
4	H	0.216

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

State 1 (3A") , Conformer 1 (CS)

State 1 (3Σ) , Conformer 2 (C*V)

State 2 (1A') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)