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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	-130.707865
Energy at 298.15K	-130.707267
HF Energy	-130.707865
Nuclear repulsion energy	47.372278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3152	13.70
2	A'	1662	1503	128.99
3	A'	1201	1086	4.25
4	A'	647	585	21.45
5	A'	392	354	0.59
6	A"	421	381	0.21

Atom	x (Å)	y (Å)
C1	0.200	-1.215
C2	0.000	0.092
N3	-0.308	1.243
H4	0.954	-1.965

	C1	C2	N3	H4
C1		1.3220	2.5101	1.0639
C2	1.3220		1.1918	2.2676
N3	2.5101	1.1918		3.4477
H4	1.0639	2.2676	3.4477

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/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	-130.705479
Energy at 298.15K
HF Energy	-130.705479
Nuclear repulsion energy	47.466838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3560	3219	48.90
2	Σ	1578	1427	116.94
3	Σ	1251	1132	0.00
4	Π	421	381	0.04
4	Π	421	381	0.04
5	Π	433i	391i	45.96
5	Π	433i	391i	45.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.080
N3	0.000	0.000	1.290
H4	0.000	0.000	-2.265

	C1	C2	N3	H4
C1		1.2867	2.4971	1.0574
C2	1.2867		1.2104	2.3441
N3	2.4971	1.2104		3.5545
H4	1.0574	2.3441	3.5545

	hartrees
Energy at 0K	-130.648209
Energy at 298.15K	-130.647754
HF Energy	-130.648209
Nuclear repulsion energy	47.429984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2942	11.85
2	A'	2355	2129	36.03
3	A'	1145	1035	70.18
4	A'	1019	922	21.25
5	A'	485	438	28.19
6	A"	363	328	15.46

Atom	x (Å)	y (Å)
C1	-0.241	-1.272
C2	0.000	0.113
N3	0.105	1.250
H4	0.714	-1.792

	C1	C2	N3	H4
C1		1.4052	2.5449	1.0877
C2	1.4052		1.1418	2.0340
N3	2.5449	1.1418		3.1019
H4	1.0877	2.0340	3.1019

Number	Element	Mulliken
1	C	-0.061
2	C	0.035
3	N	-0.284
4	H	0.311

	x	y	z	Total
	0.000	0.000	-3.194	3.194
CHELPG
AIM
ESP

<r²>	36.050
(<r²>)^1/2	6.004

Number	Element	Mulliken
1	C	-0.073
2	C	0.111
3	N	-0.290
4	H	0.252

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/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)