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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	-130.164255
Energy at 298.15K	-130.163944
HF Energy	-129.950438
Nuclear repulsion energy	47.302570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3186	6.96
2	A'	2129	2032	13.22
3	A'	1070	1021	27.71
4	A'	861	822	2.32
5	A'	496	473	3.13
6	A"	580	554	3.54

Atom	x (Å)	y (Å)
C1	-0.312	-1.222
C2	0.000	0.118
N3	0.229	1.251
H4	0.265	-2.131

	C1	C2	N3	H4
C1		1.3758	2.5313	1.0767
C2	1.3758		1.1558	2.2648
N3	2.5313	1.1558		3.3822
H4	1.0767	2.2648	3.3822

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/3-21G

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	-130.159069
Energy at 298.15K
HF Energy	-129.954973
Nuclear repulsion energy	47.531279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3459	3302	53.94
2	Σ	1549	1479	31.70
3	Σ	1215	1159	32.82
4	Π	574	548	1.33
4	Π	574	548	1.33
5	Π	412i	394i	57.23
5	Π	412i	394i	57.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.093
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.277

	C1	C2	N3	H4
C1		1.3042	2.4954	1.0656
C2	1.3042		1.1912	2.3698
N3	2.4954	1.1912		3.5610
H4	1.0656	2.3698	3.5610

	hartrees
Energy at 0K	-130.146908
Energy at 298.15K	-130.146445
HF Energy	-129.877034
Nuclear repulsion energy	46.124093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3005	2868	27.87
2	A'	2248	2146	13.81
3	A'	1112	1061	85.56
4	A'	885	844	1.67
5	A'	429	410	18.73
6	A"	436	417	10.98

Atom	x (Å)	y (Å)
C1	0.002	-1.318
C2	0.000	0.104
N3	-0.150	1.285
H4	1.039	-1.708

	C1	C2	N3	H4
C1		1.4218	2.6074	1.1083
C2	1.4218		1.1907	2.0889
N3	2.6074	1.1907		3.2209
H4	1.1083	2.0889	3.2209

Number	Element	Mulliken
1	C	0.013
2	C	0.091
3	N	-0.433
4	H	0.329

	x	y	z	Total
	0.000	0.000	-3.323	3.323
CHELPG
AIM
ESP

<r²>	36.141
(<r²>)^1/2	6.012

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/3-21G

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)