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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	-130.724682
Energy at 298.15K	-130.724073
HF Energy	-130.724682
Nuclear repulsion energy	47.487199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3159	19.62
2	A'	1653	1505	147.27
3	A'	1202	1095	5.09
4	A'	624	568	18.47
5	A'	389	354	0.42
6	A"	417	379	0.08

Atom	x (Å)	y (Å)
C1	0.216	-1.208
C2	0.000	0.092
N3	-0.323	1.237
H4	0.965	-1.961

	C1	C2	N3	H4
C1		1.3184	2.5034	1.0619
C2	1.3184		1.1888	2.2686
N3	2.5034	1.1888		3.4469
H4	1.0619	2.2686	3.4469

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/aug-cc-pVTZ

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	-130.722653
Energy at 298.15K
HF Energy	-130.722653
Nuclear repulsion energy	47.579449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3542	3225	58.39
2	Σ	1564	1424	136.18
3	Σ	1255	1142	0.00
4	Π	413	376	0.21
4	Π	413	376	0.21
5	Π	421i	383i	43.39
5	Π	421i	383i	43.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
C2	0.000	0.000	0.079
N3	0.000	0.000	1.287
H4	0.000	0.000	-2.260

	C1	C2	N3	H4
C1		1.2835	2.4910	1.0557
C2	1.2835		1.2076	2.3392
N3	2.4910	1.2076		3.5468
H4	1.0557	2.3392	3.5468

	hartrees
Energy at 0K	-130.666424
Energy at 298.15K	-130.665968
HF Energy	-130.666424
Nuclear repulsion energy	47.525840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2935	3.78
2	A'	2339	2129	37.86
3	A'	1135	1033	71.24
4	A'	1016	925	19.83
5	A'	489	445	27.56
6	A"	355	323	16.82

Atom	x (Å)	y (Å)
C1	-0.253	-1.266
C2	0.000	0.112
N3	0.118	1.246
H4	0.693	-1.801

	C1	C2	N3	H4
C1		1.4012	2.5391	1.0864
C2	1.4012		1.1398	2.0349
N3	2.5391	1.1398		3.1009
H4	1.0864	2.0349	3.1009

Number	Element	Mulliken
1	C	-0.856
2	C	0.790
3	N	-0.516
4	H	0.581

	x	y	z	Total
	0.000	0.000	-3.210	3.210
CHELPG
AIM
ESP

<r²>	35.976
(<r²>)^1/2	5.998

Number	Element	Mulliken
1	C	-0.535
2	C	0.328
3	N	-0.235
4	H	0.441

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/aug-cc-pVTZ

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)