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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	-130.525846
Energy at 298.15K	-130.525268
HF Energy	-130.443332
Nuclear repulsion energy	47.246311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3394	23.67
2	A'	1834	1834	20.44
3	A'	1193	1193	9.57
4	A'	550	550	6.86
5	A'	373	373	31.53
6	A"	542	542	2.37

Atom	x (Å)	y (Å)
C1	-0.158	-1.220
C2	0.000	0.088
N3	0.093	1.283
H4	0.297	-2.188

	C1	C2	N3	H4
C1		1.3181	2.5162	1.0692
C2	1.3181		1.1987	2.2954
N3	2.5162	1.1987		3.4771
H4	1.0692	2.2954	3.4771

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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	-130.525749
Energy at 298.15K	-130.525030
HF Energy	-130.444675
Nuclear repulsion energy	47.345179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3472	3472	57.01
2	Σ	1662	1662	31.35
3	Σ	1273	1273	6.05
4	Π	585	585	6.87
4	Π	585	585	6.87
5	Π	250	250	51.77
5	Π	250	250	51.77

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		1.2889	2.5029	1.0624
C2	1.2889		1.2140	2.3513
N3	2.5029	1.2140		3.5653
H4	1.0624	2.3513	3.5653

	hartrees
Energy at 0K	-130.496223
Energy at 298.15K	-130.495810
HF Energy	-130.397473
Nuclear repulsion energy	46.680790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3055	14.27
2	A'	2067	2067	23.40
3	A'	1100	1100	60.29
4	A'	900	900	38.10
5	A'	479	479	24.97
6	A"	446	446	7.91

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		1.3777	2.5652	1.1019
C2	1.3777		1.1929	2.0810
N3	2.5652	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

<r²>	36.101
(<r²>)^1/2	6.008

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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)