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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	-131.306552
Energy at 298.15K	-131.305772
HF Energy	-131.306552
Nuclear repulsion energy	47.214609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3300	41.91
2	A'	1788	1776	26.63
3	A'	1222	1214	3.67
4	A'	439	436	8.17
5	A'	336	333	40.61
6	A"	430	428	0.82

Atom	x (Å)	y (Å)
C1	0.071	-1.218
C2	0.000	0.084
N3	-0.139	1.284
H4	0.551	-2.180

	C1	C2	N3	H4
C1		1.3040	2.5115	1.0742
C2	1.3040		1.2087	2.3293
N3	2.5115	1.2087		3.5319
H4	1.0742	2.3293	3.5319

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-131.306251
Energy at 298.15K
HF Energy	-131.306251
Nuclear repulsion energy	47.252894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3368	3345	64.85
2	Σ	1761	1748	26.11
3	Σ	1244	1236	2.74
4	Π	429	426	0.18
4	Π	429	426	0.18
5	Π	249i	247i	46.03
5	Π	249i	247i	46.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.081
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2930	2.5069	1.0707
C2	1.2930		1.2139	2.3637
N3	2.5069	1.2139		3.5776
H4	1.0707	2.3637	3.5776

	hartrees
Energy at 0K	-131.280350
Energy at 298.15K	-131.279761
HF Energy	-131.280350
Nuclear repulsion energy	46.856058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2992	2971	5.87
2	A'	2013	1999	16.98
3	A'	1090	1083	20.51
4	A'	897	890	62.45
5	A'	451	448	21.99
6	A"	293	291	9.41

Atom	x (Å)	y (Å)
C1	0.226	-1.259
C2	0.000	0.089
N3	-0.380	1.219
H4	1.304	-1.508

	C1	C2	N3	H4
C1		1.3671	2.5513	1.1061
C2	1.3671		1.1922	2.0612
N3	2.5513	1.1922		3.2045
H4	1.1061	2.0612	3.2045

Number	Element	Mulliken
1	C	-0.128
2	C	0.023
3	N	-0.057
4	H	0.161

	x	y	z	Total
	0.000	0.000	-3.170	3.170
CHELPG
AIM
ESP

<r²>	36.252
(<r²>)^1/2	6.021

Number	Element	Mulliken
1	C	-0.127
2	C	-0.012
3	N	-0.008
4	H	0.146

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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)