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State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-130.729785
Energy at 298.15K
HF Energy	-130.729785
Nuclear repulsion energy	47.608203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3541	3216	58.40
2	Σ	1561	1418	134.99
3	Σ	1255	1140	0.01
4	Π	412	375	0.16
4	Π	412	375	0.16
5	Π	418i	380i	43.93
5	Π	418i	380i	43.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.203
C2	0.000	0.000	0.080
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.259

	C1	C2	N3	H4
C1		1.2831	2.4895	1.0556
C2	1.2831		1.2064	2.3387
N3	2.4895	1.2064		3.5451
H4	1.0556	2.3387	3.5451

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/cc-pVQZ

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	-130.673461
Energy at 298.15K	-130.673001
HF Energy	-130.673461
Nuclear repulsion energy	47.553191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2928	4.20
2	A'	2341	2127	38.90
3	A'	1135	1031	71.24
4	A'	1016	923	19.66
5	A'	488	443	27.55
6	A"	353	320	17.24

Atom	x (Å)	y (Å)
C1	-0.253	-1.265
C2	0.000	0.113
N3	0.118	1.245
H4	0.691	-1.801

	C1	C2	N3	H4
C1		1.4010	2.5378	1.0860
C2	1.4010		1.1387	2.0346
N3	2.5378	1.1387		3.0995
H4	1.0860	2.0346	3.0995

Number	Element	Mulliken
1	C	-0.154
2	C	0.160
3	N	-0.193
4	H	0.187

	x	y	z	Total
	0.000	0.000	-3.200	3.200
CHELPG
AIM
ESP

<r²>	35.924
(<r²>)^1/2	5.994

Number	Element	Mulliken
1	C	-0.037
2	C	0.084
3	N	-0.176
4	H	0.129

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/cc-pVQZ

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)