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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	-131.439006
Energy at 298.15K	-131.438201
HF Energy	-131.439006
Nuclear repulsion energy	47.236034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3316	44.25
2	A'	1755	1750	21.89
3	A'	1224	1221	2.64
4	A'	435	434	4.95
5	A'	317	316	46.97
6	A"	431	430	0.74

Atom	x (Å)	y (Å)
C1	0.092	-1.215
C2	0.000	0.081
N3	-0.158	1.283
H4	0.558	-2.178

	C1	C2	N3	H4
C1		1.2988	2.5098	1.0710
C2	1.2988		1.2122	2.3274
N3	2.5098	1.2122		3.5347
H4	1.0710	2.3274	3.5347

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/cc-pVTZ

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	-131.438785
Energy at 298.15K
HF Energy	-131.438785
Nuclear repulsion energy	47.272782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3367	3357	65.56
2	Σ	1736	1731	21.04
3	Σ	1242	1239	2.00
4	Π	430	429	0.20
4	Π	430	429	0.20
5	Π	231i	230i	46.79
5	Π	231i	230i	46.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.210
C2	0.000	0.000	0.079
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.278

	C1	C2	N3	H4
C1		1.2892	2.5058	1.0677
C2	1.2892		1.2166	2.3569
N3	2.5058	1.2166		3.5735
H4	1.0677	2.3569	3.5735

	hartrees
Energy at 0K	-131.417768
Energy at 298.15K	-131.417189
HF Energy	-131.417768
Nuclear repulsion energy	46.862360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2988	2979	7.54
2	A'	1998	1992	16.64
3	A'	1079	1076	26.32
4	A'	909	907	57.17
5	A'	450	449	20.95
6	A"	301	300	9.17

Atom	x (Å)	y (Å)
C1	0.218	-1.262
C2	0.000	0.090
N3	-0.371	1.222
H4	1.289	-1.521

	C1	C2	N3	H4
C1		1.3690	2.5520	1.1026
C2	1.3690		1.1908	2.0638
N3	2.5520	1.1908		3.2064
H4	1.1026	2.0638	3.2064

Number	Element	Mulliken
1	C	-0.130
2	C	0.033
3	N	-0.055
4	H	0.151

	x	y	z	Total
	0.000	0.000	-3.149	3.149
CHELPG
AIM
ESP

<r²>	36.301
(<r²>)^1/2	6.025

Number	Element	Mulliken
1	C	-0.138
2	C	-0.009
3	N	-0.002
4	H	0.149

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/cc-pVTZ

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)