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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	-131.273773
Energy at 298.15K	-131.273069
HF Energy	-131.273773
Nuclear repulsion energy	47.173897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3273	44.58
2	A'	1821	1751	37.54
3	A'	1244	1197	7.95
4	A'	471	452	17.44
5	A'	370	356	28.02
6	A"	446	429	0.96

Atom	x (Å)	y (Å)
C1	0.079	-1.224
C2	0.000	0.088
N3	-0.159	1.280
H4	0.637	-2.147

	C1	C2	N3	H4
C1		1.3141	2.5152	1.0791
C2	1.3141		1.2027	2.3242
N3	2.5152	1.2027		3.5185
H4	1.0791	2.3242	3.5185

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/cc-pVDZ

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	-131.273244
Energy at 298.15K
HF Energy	-131.273244
Nuclear repulsion energy	47.230629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3467	3334	76.15
2	Σ	1756	1688	41.26
3	Σ	1284	1234	5.50
4	Π	445	428	0.21
4	Π	445	428	0.21
5	Π	261i	251i	43.24
5	Π	261i	251i	43.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.084
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.287

	C1	C2	N3	H4
C1		1.2969	2.5082	1.0734
C2	1.2969		1.2113	2.3703
N3	2.5082	1.2113		3.5816
H4	1.0734	2.3703	3.5816

	hartrees
Energy at 0K	-131.242451
Energy at 298.15K	-131.241903
HF Energy	-131.242451
Nuclear repulsion energy	46.870456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2968	7.01
2	A'	2132	2050	22.17
3	A'	1101	1058	33.43
4	A'	949	912	43.81
5	A'	454	437	22.96
6	A"	315	303	9.78

Atom	x (Å)	y (Å)
C1	0.063	-1.286
C2	0.000	0.092
N3	-0.215	1.255
H4	1.122	-1.620

	C1	C2	N3	H4
C1		1.3797	2.5566	1.1103
C2	1.3797		1.1828	2.0470
N3	2.5566	1.1828		3.1708
H4	1.1103	2.0470	3.1708

Number	Element	Mulliken
1	C	0.027
2	C	0.033
3	N	-0.137
4	H	0.077

	x	y	z	Total
	0.000	0.000	-3.136	3.136
CHELPG
AIM
ESP

<r²>	36.100
(<r²>)^1/2	6.008

Number	Element	Mulliken
1	C	-0.021
2	C	0.005
3	N	-0.108
4	H	0.124

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/cc-pVDZ

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)