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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	-131.423063
Energy at 298.15K	-131.422370
HF Energy	-131.423063
Nuclear repulsion energy	47.235472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3267	39.61
2	A'	1799	1728	29.72
3	A'	1249	1200	5.98
4	A'	470	452	22.87
5	A'	384	369	30.11
6	A"	451	434	2.21

Atom	x (Å)	y (Å)
C1	0.077	-1.221
C2	0.000	0.084
N3	-0.155	1.281
H4	0.621	-2.143

	C1	C2	N3	H4
C1		1.3069	2.5121	1.0710
C2	1.3069		1.2067	2.3122
N3	2.5121	1.2067		3.5108
H4	1.0710	2.3122	3.5108

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/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	-131.422540
Energy at 298.15K
HF Energy	-131.422540
Nuclear repulsion energy	47.287575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3458	3323	71.45
2	Σ	1748	1680	32.06
3	Σ	1286	1235	4.03
4	Π	453	436	1.03
4	Π	453	436	1.03
5	Π	277i	266i	49.57
5	Π	277i	266i	49.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.080
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.277

	C1	C2	N3	H4
C1		1.2905	2.5055	1.0662
C2	1.2905		1.2150	2.3567
N3	2.5055	1.2150		3.5717
H4	1.0662	2.3567	3.5717

	hartrees
Energy at 0K	-131.396973
Energy at 298.15K	-131.396415
HF Energy	-131.396973
Nuclear repulsion energy	46.900081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2951	12.16
2	A'	2104	2021	17.67
3	A'	1096	1054	35.31
4	A'	932	896	48.74
5	A'	442	425	22.59
6	A"	325	313	10.27

Atom	x (Å)	y (Å)
C1	0.117	-1.280
C2	0.000	0.091
N3	-0.268	1.246
H4	1.174	-1.591

	C1	C2	N3	H4
C1		1.3760	2.5543	1.1012
C2	1.3760		1.1848	2.0509
N3	2.5543	1.1848		3.1815
H4	1.1012	2.0509	3.1815

Number	Element	Mulliken
1	C	-0.029
2	C	0.302
3	N	-0.472
4	H	0.199

	x	y	z	Total
	0.000	0.000	-3.246	3.246
CHELPG
AIM
ESP

<r²>	35.951
(<r²>)^1/2	5.996

Number	Element	Mulliken
1	C	-0.076
2	C	0.323
3	N	-0.404
4	H	0.157

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/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)