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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	-131.341756
Energy at 298.15K	-131.341152
HF Energy	-131.201150
Nuclear repulsion energy	47.424445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3376	30.80
2	A'	1874	1874	21.43
3	A'	1183	1183	13.83
4	A'	546	546	28.55
5	A'	399	399	14.29
6	A"	466	466	2.18

Atom	x (Å)	y (Å)
C1	-0.002	-1.228
C2	0.000	0.093
N3	-0.080	1.278
H4	0.571	-2.132

	C1	C2	N3	H4
C1		1.3208	2.5067	1.0701
C2	1.3208		1.1874	2.2969
N3	2.5067	1.1874		3.4710
H4	1.0701	2.2969	3.4710

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/6-311G**

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	-131.340782
Energy at 298.15K
HF Energy	-131.200695
Nuclear repulsion energy	47.545557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3462	73.00
2	Σ	1713	1713	30.58
3	Σ	1260	1260	10.39
4	Π	467	467	0.52
4	Π	467	467	0.52
5	Π	301i	301i	50.70
5	Π	301i	301i	50.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.085
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.270

	C1	C2	N3	H4
C1		1.2923	2.4929	1.0632
C2	1.2923		1.2006	2.3555
N3	2.4929	1.2006		3.5560
H4	1.0632	2.3555	3.5560

	hartrees
Energy at 0K	-131.321243
Energy at 298.15K	-131.320707
HF Energy	-131.165279
Nuclear repulsion energy	46.928185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3090	9.35
2	A'	2086	2086	25.92
3	A'	1076	1076	45.12
4	A'	960	960	31.99
5	A'	447	447	21.74
6	A"	332	332	10.65

Atom	x (Å)	y (Å)
C1	0.077	-1.285
C2	0.000	0.093
N3	-0.227	1.252
H4	1.126	-1.610

	C1	C2	N3	H4
C1		1.3800	2.5555	1.0983
C2	1.3800		1.1815	2.0416
N3	2.5555	1.1815		3.1661
H4	1.0983	2.0416	3.1661

Number	Element	Mulliken
1	C	0.037
2	C	0.013
3	N	-0.221
4	H	0.171

<r²>	35.967
(<r²>)^1/2	5.997

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/6-311G**

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)