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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	-130.997660
Energy at 298.15K	-130.997159
HF Energy	-130.679633
Nuclear repulsion energy	47.410840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3170	18.05
2	A'	1904	1759	49.94
3	A'	1168	1079	28.72
4	A'	716	662	16.80
5	A'	421	389	2.79
6	A"	473	437	4.03

Atom	x (Å)	y (Å)
C1	-0.057	-1.241
C2	0.000	0.104
N3	-0.035	1.274
H4	0.588	-2.097

	C1	C2	N3	H4
C1		1.3454	2.5148	1.0725
C2	1.3454		1.1711	2.2780
N3	2.5148	1.1711		3.4284
H4	1.0725	2.2780	3.4284

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CID/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	-130.994528
Energy at 298.15K
HF Energy	-130.677739
Nuclear repulsion energy	47.553785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3529	3260	65.78
2	Σ	1581	1461	78.91
3	Σ	1289	1190	27.69
4	Π	462	427	0.24
4	Π	462	427	0.24
5	Π	485i	448i	57.11
5	Π	485i	448i	57.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.088
N3	0.000	0.000	1.285
H4	0.000	0.000	-2.273

	C1	C2	N3	H4
C1		1.2956	2.4927	1.0647
C2	1.2956		1.1972	2.3603
N3	2.4927	1.1972		3.5575
H4	1.0647	2.3603	3.5575

	hartrees
Energy at 0K	-130.970957
Energy at 298.15K	-130.970394
HF Energy	-130.617155
Nuclear repulsion energy	46.852075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2906	19.08
2	A'	2304	2128	21.87
3	A'	1096	1013	78.68
4	A'	1005	928	4.56
5	A'	422	389	20.25
6	A"	329	303	11.67

Atom	x (Å)	y (Å)
C1	-0.039	-1.302
C2	0.000	0.104
N3	-0.108	1.267
H4	0.993	-1.677

	C1	C2	N3	H4
C1		1.4074	2.5700	1.0981
C2	1.4074		1.1672	2.0396
N3	2.5700	1.1672		3.1430
H4	1.0981	2.0396	3.1430

Number	Element	Mulliken
1	C	-0.138
2	C	0.234
3	N	-0.399
4	H	0.303

<r²>	35.885
(<r²>)^1/2	5.990

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CID/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)