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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	-130.524422
Energy at 298.15K	-130.523850
HF Energy	-130.443326
Nuclear repulsion energy	47.244126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3394	23.57
2	A'	1834	1834	20.45
3	A'	1193	1193	9.58
4	A'	551	551	6.92
5	A'	374	374	31.39
6	A"	542	542	2.37

Atom	x (Å)	y (Å)
C1	-0.159	-1.221
C2	0.000	0.088
N3	0.093	1.283
H4	0.297	-2.188

	C1	C2	N3	H4
C1		1.3182	2.5163	1.0692
C2	1.3182		1.1987	2.2953
N3	2.5163	1.1987		3.4770
H4	1.0692	2.2953	3.4770

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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	-130.524324
Energy at 298.15K	-130.523611
HF Energy	-130.444674
Nuclear repulsion energy	47.343357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3472	3472	56.99
2	Σ	1662	1662	31.38
3	Σ	1273	1273	6.05
4	Π	585	585	6.90
4	Π	585	585	6.90
5	Π	250	250	51.72
5	Π	250	250	51.72

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	1.293
H4	0.000	0.000	-2.272

	C1	C2	N3	H4
C1		1.2890	2.5030	1.0624
C2	1.2890		1.2141	2.3514
N3	2.5030	1.2141		3.5654
H4	1.0624	2.3514	3.5654

	hartrees
Energy at 0K	-130.494780
Energy at 298.15K	-130.494371
HF Energy	-130.397470
Nuclear repulsion energy	46.678942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3055	14.30
2	A'	2067	2067	23.41
3	A'	1100	1100	60.38
4	A'	900	900	37.97
5	A'	479	479	24.97
6	A"	446	446	7.92

Atom	x (Å)	y (Å)
C1	0.056	-1.286
C2	0.000	0.090
N3	-0.203	1.266
H4	1.083	-1.687

	C1	C2	N3	H4
C1		1.3778	2.5653	1.1019
C2	1.3778		1.1929	2.0810
N3	2.5653	1.1929		3.2204
H4	1.1019	2.0810	3.2204

Number	Element	Mulliken
1	C	0.046
2	C	0.101
3	N	-0.456
4	H	0.309

	x	y	z	Total
	0.000	0.000	-3.114	3.114
CHELPG
AIM
ESP

<r²>	36.103
(<r²>)^1/2	6.009

Number	Element	Mulliken
1	C	-0.020
2	C	0.191
3	N	-0.398
4	H	0.227

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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)