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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	-131.336851
Energy at 298.15K	-131.336233
HF Energy	-131.212352
Nuclear repulsion energy	47.509917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3229	32.43
2	A'	1882	1796	17.76
3	A'	1187	1133	13.27
4	A'	556	531	31.76
5	A'	396	378	11.09
6	A"	446	426	1.60

Atom	x (Å)	y (Å)
C1	0.029	-1.225
C2	0.000	0.093
N3	-0.114	1.273
H4	0.624	-2.113

	C1	C2	N3	H4
C1		1.3183	2.5019	1.0688
C2	1.3183		1.1853	2.2924
N3	2.5019	1.1853		3.4652
H4	1.0688	2.2924	3.4652

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/TZVP

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	-131.335606
Energy at 298.15K
HF Energy	-131.211809
Nuclear repulsion energy	47.623625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3465	3307	75.31
2	Σ	1721	1642	26.25
3	Σ	1266	1208	9.73
4	Π	439	419	0.04
4	Π	439	419	0.04
5	Π	396i	378i	59.24
5	Π	396i	378i	59.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.085
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.267

	C1	C2	N3	H4
C1		1.2903	2.4887	1.0622
C2	1.2903		1.1983	2.3526
N3	2.4887	1.1983		3.5509
H4	1.0622	2.3526	3.5509

	hartrees
Energy at 0K	-131.315692
Energy at 298.15K	-131.315131
HF Energy	-131.175656
Nuclear repulsion energy	47.032721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2955	7.55
2	A'	2088	1992	22.82
3	A'	1077	1028	41.72
4	A'	948	905	38.16
5	A'	433	413	22.26
6	A"	322	308	9.24

Atom	x (Å)	y (Å)
C1	0.150	-1.274
C2	0.000	0.093
N3	-0.302	1.234
H4	1.211	-1.549

	C1	C2	N3	H4
C1		1.3757	2.5483	1.0959
C2	1.3757		1.1797	2.0401
N3	2.5483	1.1797		3.1668
H4	1.0959	2.0401	3.1668

Number	Element	Mulliken
1	C	-0.179
2	C	0.019
3	N	-0.069
4	H	0.228

	x	y	z	Total
	0.000	0.000	-3.390	3.390
CHELPG
AIM
ESP

<r²>	36.039
(<r²>)^1/2	6.003

Number	Element	Mulliken
1	C	-0.130
2	C	0.061
3	N	-0.057
4	H	0.126

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/TZVP

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)