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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	-131.365270
Energy at 298.15K	-131.364604
HF Energy	-131.365270
Nuclear repulsion energy	47.225207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3261	31.43
2	A'	1829	1750	33.02
3	A'	1237	1184	7.57
4	A'	498	476	32.78
5	A'	397	380	16.54
6	A"	449	430	2.03

Atom	x (Å)	y (Å)
C1	0.070	-1.225
C2	0.000	0.087
N3	-0.152	1.280
H4	0.646	-2.129

	C1	C2	N3	H4
C1		1.3129	2.5139	1.0726
C2	1.3129		1.2027	2.3080
N3	2.5139	1.2027		3.5009
H4	1.0726	2.3080	3.5009

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/6-31G*

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	-131.364499
Energy at 298.15K
HF Energy	-131.364499
Nuclear repulsion energy	47.286675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3470	3320	63.17
2	Σ	1760	1684	36.40
3	Σ	1282	1226	5.24
4	Π	452	432	0.91
4	Π	452	432	0.91
5	Π	308i	295i	52.33
5	Π	308i	295i	52.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.082
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.280

	C1	C2	N3	H4
C1		1.2938	2.5058	1.0677
C2	1.2938		1.2120	2.3615
N3	2.5058	1.2120		3.5735
H4	1.0677	2.3615	3.5735

	hartrees
Energy at 0K	-131.334154
Energy at 298.15K	-131.333588
HF Energy	-131.334154
Nuclear repulsion energy	46.918739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2959	13.32
2	A'	2114	2023	17.66
3	A'	1106	1058	34.85
4	A'	933	893	54.51
5	A'	445	426	22.85
6	A"	319	305	9.68

Atom	x (Å)	y (Å)
C1	0.143	-1.275
C2	0.000	0.092
N3	-0.295	1.239
H4	1.203	-1.573

	C1	C2	N3	H4
C1		1.3744	2.5524	1.1010
C2	1.3744		1.1849	2.0540
N3	2.5524	1.1849		3.1864
H4	1.1010	2.0540	3.1864

Number	Element	Mulliken
1	C	-0.087
2	C	0.297
3	N	-0.482
4	H	0.271

	x	y	z	Total
	0.000	0.000	-3.305	3.305
CHELPG
AIM
ESP

<r²>	35.933
(<r²>)^1/2	5.994

Number	Element	Mulliken
1	C	-0.132
2	C	0.333
3	N	-0.414
4	H	0.214

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/6-31G*

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)