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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	-131.305583
Energy at 298.15K	-131.304804
HF Energy	-131.305583
Nuclear repulsion energy	47.192908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3294	46.41
2	A'	1800	1780	21.79
3	A'	1225	1211	3.81
4	A'	440	435	10.54
5	A'	341	337	43.45
6	A"	427	422	0.74

Atom	x (Å)	y (Å)
C1	0.074	-1.219
C2	0.000	0.084
N3	-0.143	1.284
H4	0.559	-2.179

	C1	C2	N3	H4
C1		1.3052	2.5127	1.0752
C2	1.3052		1.2086	2.3308
N3	2.5127	1.2086		3.5333
H4	1.0752	2.3308	3.5333

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/TZVP

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	-131.305257
Energy at 298.15K
HF Energy	-131.305257
Nuclear repulsion energy	47.229512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3378	3340	71.98
2	Σ	1772	1752	21.55
3	Σ	1247	1233	3.03
4	Π	424	419	0.12
4	Π	424	419	0.12
5	Π	259i	256i	56.26
5	Π	259i	256i	56.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.082
N3	0.000	0.000	1.296
H4	0.000	0.000	-2.284

	C1	C2	N3	H4
C1		1.2944	2.5082	1.0715
C2	1.2944		1.2138	2.3659
N3	2.5082	1.2138		3.5797
H4	1.0715	2.3659	3.5797

	hartrees
Energy at 0K	-131.278141
Energy at 298.15K	-131.277546
HF Energy	-131.278141
Nuclear repulsion energy	46.848363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2998	2964	6.34
2	A'	2020	1997	14.49
3	A'	1093	1081	18.42
4	A'	876	866	66.85
5	A'	441	436	23.28
6	A"	301	298	7.10

Atom	x (Å)	y (Å)
C1	0.304	-1.242
C2	0.000	0.090
N3	-0.460	1.191
H4	1.396	-1.425

	C1	C2	N3	H4
C1		1.3670	2.5504	1.1066
C2	1.3670		1.1928	2.0602
N3	2.5504	1.1928		3.2074
H4	1.1066	2.0602	3.2074

Number	Element	Mulliken
1	C	-0.215
2	C	0.026
3	N	-0.023
4	H	0.211

	x	y	z	Total
	0.000	0.000	-3.246	3.246
CHELPG
AIM
ESP

<r²>	36.377
(<r²>)^1/2	6.031

Number	Element	Mulliken
1	C	-0.196
2	C	0.078
3	N	-0.030
4	H	0.148

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/TZVP

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)