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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	-131.076018
Energy at 298.15K	-131.075630
HF Energy	-130.688617
Nuclear repulsion energy	47.623532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3195	21.22
2	A'	2282	2156	1.53
3	A'	1079	1019	31.82
4	A'	816	771	9.98
5	A'	449	424	5.39
6	A"	539	509	9.08

Atom	x (Å)	y (Å)
C1	-0.257	-1.224
C2	0.000	0.119
N3	0.174	1.251
H4	0.327	-2.125

	C1	C2	N3	H4
C1		1.3675	2.5131	1.0733
C2	1.3675		1.1460	2.2673
N3	2.5131	1.1460		3.3797
H4	1.0733	2.2673	3.3797

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/6-31G(2df,p)

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	-131.071555
Energy at 298.15K
HF Energy	-130.688386
Nuclear repulsion energy	47.932598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3526	3330	88.48
2	Σ	1723	1628	39.10
3	Σ	1208	1141	50.20
4	Π	520	491	1.61
4	Π	520	491	1.61
5	Π	485i	458i	54.21
5	Π	485i	458i	54.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
C2	0.000	0.000	0.098
N3	0.000	0.000	1.271
H4	0.000	0.000	-2.265

	C1	C2	N3	H4
C1		1.3025	2.4755	1.0614
C2	1.3025		1.1731	2.3639
N3	2.4755	1.1731		3.5369
H4	1.0614	2.3639	3.5369

	hartrees
Energy at 0K	-131.072401
Energy at 298.15K	-131.071868
HF Energy	-130.628583
Nuclear repulsion energy	46.665254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2949	9.98
2	A'	2249	2124	8.88
3	A'	1071	1012	75.04
4	A'	979	924	0.87
5	A'	430	406	17.70
6	A"	348	329	16.75

Atom	x (Å)	y (Å)
C1	0.014	-1.302
C2	0.000	0.097
N3	-0.163	1.268
H4	1.060	-1.644

	C1	C2	N3	H4
C1		1.3984	2.5756	1.1002
C2	1.3984		1.1825	2.0378
N3	2.5756	1.1825		3.1582
H4	1.1002	2.0378	3.1582

Number	Element	Mulliken
1	C	-0.260
2	C	0.182
3	N	-0.206
4	H	0.284

	x	y	z	Total
	0.000	0.000	-3.720	3.720
CHELPG
AIM
ESP

<r²>	35.479
(<r²>)^1/2	5.956

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/6-31G(2df,p)

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)