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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	-131.319346
Energy at 298.15K	-131.318708
HF Energy	-131.319346
Nuclear repulsion energy	47.044722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3437	25.91
2	A'	1817	1817	21.67
3	A'	1191	1191	12.71
4	A'	556	556	24.70
5	A'	394	394	8.58
6	A"	434	434	0.62

Atom	x (Å)	y (Å)
C1	0.027	-1.238
C2	0.000	0.091
N3	-0.114	1.286
H4	0.634	-2.122

	C1	C2	N3	H4
C1		1.3293	2.5277	1.0720
C2	1.3293		1.2002	2.3018
N3	2.5277	1.2002		3.4887
H4	1.0720	2.3018	3.4887

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/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	-131.318699
Energy at 298.15K
HF Energy	-131.318699
Nuclear repulsion energy	47.132980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3466	3466	65.44
2	Σ	1593	1593	50.09
3	Σ	1278	1278	9.80
4	Π	422	422	0.03
4	Π	422	422	0.03
5	Π	197i	197i	56.23
5	Π	197i	197i	56.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.215
C2	0.000	0.000	0.080
N3	0.000	0.000	1.299
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2949	2.5144	1.0665
C2	1.2949		1.2194	2.3614
N3	2.5144	1.2194		3.5808
H4	1.0665	2.3614	3.5808

	hartrees
Energy at 0K	-131.284619
Energy at 298.15K	-131.284066
HF Energy	-131.284619
Nuclear repulsion energy	46.700361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3105	13.33
2	A'	2125	2125	14.58
3	A'	1097	1097	56.76
4	A'	881	881	54.49
5	A'	418	418	21.74
6	A"	360	360	2.86

Atom	x (Å)	y (Å)
C1	0.214	-1.272
C2	0.000	0.099
N3	-0.367	1.226
H4	1.282	-1.548

	C1	C2	N3	H4
C1		1.3872	2.5644	1.1025
C2	1.3872		1.1853	2.0871
N3	2.5644	1.1853		3.2271
H4	1.1025	2.0871	3.2271

Number	Element	Mulliken
1	C	-0.010
2	C	-0.063
3	N	-0.232
4	H	0.305

	x	y	z	Total
	0.000	0.000	-3.495	3.495
CHELPG
AIM
ESP

<r²>	36.327
(<r²>)^1/2	6.027

Number	Element	Mulliken
1	C	0.025
2	C	0.011
3	N	-0.219
4	H	0.183

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/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)