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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	-131.426197
Energy at 298.15K	-131.425363
HF Energy	-131.426197
Nuclear repulsion energy	47.151379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3320	46.68
2	A'	1757	1751	20.82
3	A'	1223	1219	2.95
4	A'	442	441	3.47
5	A'	281	280	51.84
6	A"	443	442	0.93

Atom	x (Å)	y (Å)
C1	0.085	-1.217
C2	0.000	0.081
N3	-0.148	1.287
H4	0.528	-2.194

	C1	C2	N3	H4
C1		1.3006	2.5142	1.0725
C2	1.3006		1.2145	2.3353
N3	2.5142	1.2145		3.5454
H4	1.0725	2.3353	3.5454

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/6-311G**

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	-131.426058
Energy at 298.15K
HF Energy	-131.426058
Nuclear repulsion energy	47.185322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3373	3360	67.18
2	Σ	1739	1733	20.29
3	Σ	1240	1235	2.41
4	Π	445	443	0.59
4	Π	445	443	0.59
5	Π	182i	181i	48.96
5	Π	182i	181i	48.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.079
N3	0.000	0.000	1.298
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2917	2.5105	1.0693
C2	1.2917		1.2188	2.3610
N3	2.5105	1.2188		3.5798
H4	1.0693	2.3610	3.5798

	hartrees
Energy at 0K	-131.404244
Energy at 298.15K	-131.403676
HF Energy	-131.404244
Nuclear repulsion energy	46.759118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2979	2967	10.93
2	A'	2000	1992	16.24
3	A'	1076	1072	25.46
4	A'	904	900	56.74
5	A'	451	449	20.96
6	A"	313	311	8.32

Atom	x (Å)	y (Å)
C1	0.229	-1.263
C2	0.000	0.090
N3	-0.383	1.220
H4	1.308	-1.505

	C1	C2	N3	H4
C1		1.3726	2.5577	1.1061
C2	1.3726		1.1933	2.0632
N3	2.5577	1.1933		3.2076
H4	1.1061	2.0632	3.2076

Number	Element	Mulliken
1	C	0.029
2	C	-0.009
3	N	-0.178
4	H	0.158

	x	y	z	Total
	0.000	0.000	-3.134	3.134
CHELPG
AIM
ESP

<r²>	36.314
(<r²>)^1/2	6.026

Number	Element	Mulliken
1	C	-0.054
2	C	0.059
3	N	-0.160
4	H	0.155

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/6-311G**

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)