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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	-131.294146
Energy at 298.15K	-131.293363
HF Energy	-131.294146
Nuclear repulsion energy	47.141703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3303	43.17
2	A'	1797	1780	24.91
3	A'	1222	1211	4.05
4	A'	446	442	7.00
5	A'	321	318	45.27
6	A"	441	437	1.12

Atom	x (Å)	y (Å)
C1	0.058	-1.221
C2	0.000	0.084
N3	-0.125	1.288
H4	0.528	-2.189

	C1	C2	N3	H4
C1		1.3063	2.5156	1.0754
C2	1.3063		1.2104	2.3329
N3	2.5156	1.2104		3.5371
H4	1.0754	2.3329	3.5371

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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	-131.293896
Energy at 298.15K
HF Energy	-131.293896
Nuclear repulsion energy	47.180877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3382	3351	67.55
2	Σ	1768	1752	24.70
3	Σ	1244	1233	3.24
4	Π	442	438	0.50
4	Π	442	438	0.50
5	Π	215i	213i	48.23
5	Π	215i	213i	48.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.214
C2	0.000	0.000	0.081
N3	0.000	0.000	1.297
H4	0.000	0.000	-2.285

	C1	C2	N3	H4
C1		1.2952	2.5109	1.0715
C2	1.2952		1.2157	2.3667
N3	2.5109	1.2157		3.5824
H4	1.0715	2.3667	3.5824

	hartrees
Energy at 0K	-131.267393
Energy at 298.15K	-131.266815
HF Energy	-131.267393
Nuclear repulsion energy	46.774414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2965	8.56
2	A'	2019	2001	16.13
3	A'	1091	1081	19.52
4	A'	893	885	62.46
5	A'	451	447	22.09
6	A"	305	302	8.46

Atom	x (Å)	y (Å)
C1	0.242	-1.259
C2	0.000	0.089
N3	-0.397	1.216
H4	1.327	-1.486

	C1	C2	N3	H4
C1		1.3698	2.5558	1.1086
C2	1.3698		1.1943	2.0596
N3	2.5558	1.1943		3.2047
H4	1.1086	2.0596	3.2047

Number	Element	Mulliken
1	C	0.040
2	C	0.016
3	N	-0.216
4	H	0.160

	x	y	z	Total
	0.000	0.000	-3.163	3.163
CHELPG
AIM
ESP

<r²>	36.271
(<r²>)^1/2	6.023

Number	Element	Mulliken
1	C	-0.057
2	C	0.083
3	N	-0.193
4	H	0.167

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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)