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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	-131.034927
Energy at 298.15K	-131.034446
HF Energy	-130.681456
Nuclear repulsion energy	47.340416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3198	15.64
2	A'	1961	1838	35.73
3	A'	1140	1069	30.28
4	A'	744	697	13.42
5	A'	422	396	2.93
6	A"	477	447	4.77

Atom	x (Å)	y (Å)
C1	-0.098	-1.244
C2	0.000	0.106
N3	0.007	1.275
H4	0.540	-2.105

	C1	C2	N3	H4
C1		1.3535	2.5212	1.0718
C2	1.3535		1.1691	2.2760
N3	2.5212	1.1691		3.4218
H4	1.0718	2.2760	3.4218

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/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	-131.031332
Energy at 298.15K
HF Energy	-130.679848
Nuclear repulsion energy	47.499871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3515	3296	67.32
2	Σ	1585	1486	65.22
3	Σ	1270	1190	34.60
4	Π	467	438	0.41
4	Π	467	438	0.41
5	Π	498i	467i	54.59
5	Π	498i	467i	54.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.089
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.3002	2.4967	1.0632
C2	1.3002		1.1965	2.3634
N3	2.4967	1.1965		3.5599
H4	1.0632	2.3634	3.5599

	hartrees
Energy at 0K	-131.019376
Energy at 298.15K	-131.018779
HF Energy	-130.618233
Nuclear repulsion energy	46.589650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2910	27.13
2	A'	2283	2140	19.56
3	A'	1091	1023	62.47
4	A'	983	922	11.92
5	A'	397	372	16.01
6	A"	318	299	10.26

Atom	x (Å)	y (Å)
C1	0.023	-1.312
C2	0.000	0.105
N3	-0.174	1.266
H4	1.079	-1.620

	C1	C2	N3	H4
C1		1.4170	2.5857	1.1001
C2	1.4170		1.1743	2.0343
N3	2.5857	1.1743		3.1462
H4	1.1001	2.0343	3.1462

Number	Element	Mulliken
1	C	-0.084
2	C	0.223
3	N	-0.389
4	H	0.251

	x	y	z	Total
	0.000	0.000	-3.453	3.453
CHELPG
AIM
ESP

<r²>	35.935
(<r²>)^1/2	5.995

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/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)