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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	-131.277312
Energy at 298.15K	-131.276641
HF Energy	-131.277312
Nuclear repulsion energy	47.275445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3261	37.50
2	A'	1831	1748	35.40
3	A'	1246	1189	7.67
4	A'	488	466	28.39
5	A'	392	375	19.29
6	A"	449	429	1.97

Atom	x (Å)	y (Å)
C1	0.071	-1.223
C2	0.000	0.087
N3	-0.151	1.279
H4	0.633	-2.134

	C1	C2	N3	H4
C1		1.3113	2.5110	1.0713
C2	1.3113		1.2013	2.3097
N3	2.5110	1.2013		3.5019
H4	1.0713	2.3097	3.5019

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/6-31G**

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	-131.276626
Energy at 298.15K
HF Energy	-131.276626
Nuclear repulsion energy	47.332858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3317	70.79
2	Σ	1763	1683	40.06
3	Σ	1288	1229	5.47
4	Π	451	431	0.87
4	Π	451	431	0.87
5	Π	301i	287i	50.47
5	Π	301i	287i	50.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.082
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.277

	C1	C2	N3	H4
C1		1.2932	2.5035	1.0666
C2	1.2932		1.2103	2.3598
N3	2.5035	1.2103		3.5701
H4	1.0666	2.3598	3.5701

	hartrees
Energy at 0K	-131.243824
Energy at 298.15K	-131.243263
HF Energy	-131.243824
Nuclear repulsion energy	46.980735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2957	10.45
2	A'	2132	2035	18.73
3	A'	1107	1056	32.77
4	A'	928	885	54.08
5	A'	445	425	23.90
6	A"	321	306	10.46

Atom	x (Å)	y (Å)
C1	0.102	-1.279
C2	0.000	0.091
N3	-0.253	1.246
H4	1.156	-1.599

	C1	C2	N3	H4
C1		1.3740	2.5500	1.1009
C2	1.3740		1.1823	2.0477
N3	2.5500	1.1823		3.1748
H4	1.1009	2.0477	3.1748

Number	Element	Mulliken
1	C	-0.041
2	C	0.276
3	N	-0.470
4	H	0.235

	x	y	z	Total
	0.000	0.000	-3.288	3.288
CHELPG
AIM
ESP

<r²>	35.903
(<r²>)^1/2	5.992

Number	Element	Mulliken
1	C	-0.081
2	C	0.311
3	N	-0.407
4	H	0.177

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/6-31G**

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)