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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	-131.437941
Energy at 298.15K	-131.437126
HF Energy	-131.437941
Nuclear repulsion energy	47.195402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3326	48.94
2	A'	1763	1759	17.71
3	A'	1227	1224	2.84
4	A'	432	431	5.38
5	A'	316	315	52.20
6	A"	428	427	0.63

Atom	x (Å)	y (Å)
C1	0.096	-1.215
C2	0.000	0.081
N3	-0.163	1.283
H4	0.561	-2.181

	C1	C2	N3	H4
C1		1.3002	2.5118	1.0723
C2	1.3002		1.2128	2.3313
N3	2.5118	1.2128		3.5394
H4	1.0723	2.3313	3.5394

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/TZVP

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	-131.437723
Energy at 298.15K
HF Energy	-131.437723
Nuclear repulsion energy	47.228422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3375	3366	71.62
2	Σ	1745	1740	17.18
3	Σ	1244	1241	2.32
4	Π	425	424	0.14
4	Π	425	424	0.14
5	Π	231i	230i	57.94
5	Π	231i	230i	57.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.079
N3	0.000	0.000	1.296
H4	0.000	0.000	-2.281

	C1	C2	N3	H4
C1		1.2911	2.5082	1.0691
C2	1.2911		1.2171	2.3601
N3	2.5082	1.2171		3.5772
H4	1.0691	2.3601	3.5772

	hartrees
Energy at 0K	-131.415520
Energy at 298.15K	-131.414936
HF Energy	-131.415520
Nuclear repulsion energy	46.826366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2984	2976	8.36
2	A'	2002	1997	14.19
3	A'	1079	1077	23.67
4	A'	892	889	61.32
5	A'	441	440	22.05
6	A"	308	308	7.34

Atom	x (Å)	y (Å)
C1	0.281	-1.250
C2	0.000	0.091
N3	-0.436	1.201
H4	1.366	-1.454

	C1	C2	N3	H4
C1		1.3699	2.5529	1.1045
C2	1.3699		1.1920	2.0626
N3	2.5529	1.1920		3.2086
H4	1.1045	2.0626	3.2086

Number	Element	Mulliken
1	C	-0.175
2	C	0.024
3	N	-0.069
4	H	0.220

	x	y	z	Total
	0.000	0.000	-3.233	3.233
CHELPG
AIM
ESP

<r²>	36.462
(<r²>)^1/2	6.038

Number	Element	Mulliken
1	C	-0.190
2	C	0.115
3	N	-0.071
4	H	0.146

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/TZVP

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)