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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	-131.099301
Energy at 298.15K	-131.098810
HF Energy	-130.690872
Nuclear repulsion energy	47.629317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3218	27.02
2	A'	1948	1845	39.43
3	A'	1145	1085	33.49
4	A'	667	632	16.44
5	A'	422	400	4.43
6	A"	503	476	4.98

Atom	x (Å)	y (Å)
C1	-0.090	-1.232
C2	0.000	0.105
N3	0.004	1.269
H4	0.511	-2.120

	C1	C2	N3	H4
C1		1.3403	2.5027	1.0716
C2	1.3403		1.1637	2.2827
N3	2.5027	1.1637		3.4262
H4	1.0716	2.2827	3.4262

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/6-31G(2df,p)

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	-131.097305
Energy at 298.15K
HF Energy	-130.689468
Nuclear repulsion energy	47.792381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3510	3324	77.33
2	Σ	1603	1519	74.02
3	Σ	1270	1203	39.18
4	Π	492	466	0.56
4	Π	492	466	0.56
5	Π	374i	354i	51.09
5	Π	374i	354i	51.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.202
C2	0.000	0.000	0.089
N3	0.000	0.000	1.278
H4	0.000	0.000	-2.265

	C1	C2	N3	H4
C1		1.2914	2.4802	1.0624
C2	1.2914		1.1888	2.3538
N3	2.4802	1.1888		3.5425
H4	1.0624	2.3538	3.5425

	hartrees
Energy at 0K	-131.086980
Energy at 298.15K	-131.086446
HF Energy	-130.630552
Nuclear repulsion energy	46.830825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2932	11.37
2	A'	2265	2145	23.77
3	A'	1086	1029	65.69
4	A'	978	926	7.98
5	A'	440	417	18.57
6	A"	338	320	14.77

Atom	x (Å)	y (Å)
C1	-0.104	-1.301
C2	0.000	0.104
N3	-0.042	1.270
H4	0.920	-1.709

	C1	C2	N3	H4
C1		1.4084	2.5720	1.1021
C2	1.4084		1.1675	2.0327
N3	2.5720	1.1675		3.1309
H4	1.1021	2.0327	3.1309

Number	Element	Mulliken
1	C	-0.255
2	C	0.189
3	N	-0.214
4	H	0.279

	x	y	z	Total
	0.000	0.000	-3.487	3.487
CHELPG
AIM
ESP

<r²>	35.528
(<r²>)^1/2	5.961

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/6-31G(2df,p)

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)