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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	-131.292972
Energy at 298.15K	-131.292400
HF Energy	-131.170205
Nuclear repulsion energy	47.221587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	26.60
2	A'	1905	1905	19.06
3	A'	1189	1189	13.33
4	A'	602	602	34.93
5	A'	409	409	7.05
6	A"	459	459	3.35

Atom	x (Å)	y (Å)
C1	0.002	-1.235
C2	0.000	0.092
N3	-0.090	1.282
H4	0.616	-2.113

	C1	C2	N3	H4
C1		1.3276	2.5189	1.0709
C2	1.3276		1.1930	2.2899
N3	2.5189	1.1930		3.4677
H4	1.0709	2.2899	3.4677

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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	-131.291316
Energy at 298.15K
HF Energy	-131.169310
Nuclear repulsion energy	47.348414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3488	3488	73.73
2	Σ	1728	1728	29.97
3	Σ	1277	1277	9.98
4	Π	462	462	1.01
4	Π	462	462	1.01
5	Π	386i	386i	52.57
5	Π	386i	386i	52.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.084
N3	0.000	0.000	1.292
H4	0.000	0.000	-2.276

	C1	C2	N3	H4
C1		1.2960	2.5037	1.0637
C2	1.2960		1.2077	2.3597
N3	2.5037	1.2077		3.5674
H4	1.0637	2.3597	3.5674

	hartrees
Energy at 0K	-131.271218
Energy at 298.15K	-131.270653
HF Energy	-131.132743
Nuclear repulsion energy	46.758418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	14.50
2	A'	2099	2099	21.67
3	A'	1086	1086	41.88
4	A'	956	956	38.37
5	A'	428	428	20.65
6	A"	328	328	10.64

Atom	x (Å)	y (Å)
C1	0.129	-1.284
C2	0.000	0.092
N3	-0.281	1.247
H4	1.188	-1.574

	C1	C2	N3	H4
C1		1.3817	2.5640	1.0979
C2	1.3817		1.1889	2.0458
N3	2.5640	1.1889		3.1802
H4	1.0979	2.0458	3.1802

Number	Element	Mulliken
1	C	-0.054
2	C	0.268
3	N	-0.435
4	H	0.221

<r²>	35.973
(<r²>)^1/2	5.998

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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)