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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	-131.280081
Energy at 298.15K	-131.279392
HF Energy	-131.280081
Nuclear repulsion energy	47.196966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3265	37.72
2	A'	1814	1744	42.16
3	A'	1235	1188	7.72
4	A'	479	460	25.94
5	A'	388	373	15.40
6	A"	431	414	0.55

Atom	x (Å)	y (Å)
C1	0.082	-1.224
C2	0.000	0.088
N3	-0.163	1.279
H4	0.651	-2.138

	C1	C2	N3	H4
C1		1.3146	2.5146	1.0771
C2	1.3146		1.2017	2.3195
N3	2.5146	1.2017		3.5124
H4	1.0771	2.3195	3.5124

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-131.279316
Energy at 298.15K
HF Energy	-131.279316
Nuclear repulsion energy	47.259824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3455	3322	68.92
2	Σ	1747	1680	45.03
3	Σ	1277	1228	4.59
4	Π	432	416	0.04
4	Π	432	416	0.04
5	Π	341i	328i	45.45
5	Π	341i	328i	45.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.084
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.285

	C1	C2	N3	H4
C1		1.2962	2.5068	1.0719
C2	1.2962		1.2106	2.3681
N3	2.5068	1.2106		3.5787
H4	1.0719	2.3681	3.5787

	hartrees
Energy at 0K	-131.249692
Energy at 298.15K	-131.249120
HF Energy	-131.249692
Nuclear repulsion energy	46.882816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2968	3.73
2	A'	2119	2037	24.72
3	A'	1095	1053	37.62
4	A'	950	914	44.34
5	A'	450	433	23.63
6	A"	296	285	10.25

Atom	x (Å)	y (Å)
C1	0.070	-1.285
C2	0.000	0.093
N3	-0.221	1.254
H4	1.126	-1.621

	C1	C2	N3	H4
C1		1.3799	2.5561	1.1077
C2	1.3799		1.1822	2.0501
N3	2.5561	1.1822		3.1746
H4	1.1077	2.0501	3.1746

Number	Element	Mulliken
1	C	0.651
2	C	0.100
3	N	-0.388
4	H	-0.364

	x	y	z	Total
	0.000	0.000	-3.330	3.330
CHELPG
AIM
ESP

<r²>	36.332
(<r²>)^1/2	6.028

Number	Element	Mulliken
1	C	0.071
2	C	0.267
3	N	-0.270
4	H	-0.069

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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)