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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	-131.294682
Energy at 298.15K	-131.293959
HF Energy	-131.294682
Nuclear repulsion energy	47.488580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3265	42.41
2	A'	1804	1731	39.28
3	A'	1241	1190	8.29
4	A'	467	448	10.61
5	A'	348	334	36.67
6	A"	454	436	1.17

Atom	x (Å)	y (Å)
C1	0.058	-1.216
C2	0.000	0.087
N3	-0.131	1.276
H4	0.566	-2.157

	C1	C2	N3	H4
C1		1.3042	2.4986	1.0695
C2	1.3042		1.1956	2.3147
N3	2.4986	1.1956		3.5030
H4	1.0695	2.3147	3.5030

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/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	-131.294324
Energy at 298.15K
HF Energy	-131.294324
Nuclear repulsion energy	47.542544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3456	3316	70.29
2	Σ	1744	1673	42.25
3	Σ	1277	1225	5.95
4	Π	455	436	0.40
4	Π	455	436	0.40
5	Π	230i	221i	48.38
5	Π	230i	221i	48.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.206
C2	0.000	0.000	0.083
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.271

	C1	C2	N3	H4
C1		1.2886	2.4920	1.0652
C2	1.2886		1.2034	2.3538
N3	2.4920	1.2034		3.5572
H4	1.0652	2.3538	3.5572

	hartrees
Energy at 0K	-131.262532
Energy at 298.15K	-131.261996
HF Energy	-131.262532
Nuclear repulsion energy	47.169229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2963	5.89
2	A'	2125	2039	22.34
3	A'	1099	1054	35.24
4	A'	939	901	46.99
5	A'	461	442	25.18
6	A"	323	310	10.67

Atom	x (Å)	y (Å)
C1	0.054	-1.278
C2	0.000	0.092
N3	-0.203	1.249
H4	1.097	-1.629

	C1	C2	N3	H4
C1		1.3714	2.5407	1.1003
C2	1.3714		1.1750	2.0403
N3	2.5407	1.1750		3.1576
H4	1.1003	2.0403	3.1576

Number	Element	Mulliken
1	C	0.052
2	C	0.032
3	N	-0.253
4	H	0.168

	x	y	z	Total
	0.000	0.000	-3.256	3.256
CHELPG
AIM
ESP

<r²>	35.865
(<r²>)^1/2	5.989

Number	Element	Mulliken
1	C	-0.033
2	C	0.093
3	N	-0.230
4	H	0.170

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/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)