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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	-131.476843
Energy at 298.15K	-131.476156
HF Energy	-131.476843
Nuclear repulsion energy	47.409965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3259	34.39
2	A'	1786	1729	40.28
3	A'	1216	1178	7.90
4	A'	477	462	24.31
5	A'	388	376	19.46
6	A"	437	423	0.56

Atom	x (Å)	y (Å)
C1	0.111	-1.215
C2	0.000	0.087
N3	-0.194	1.269
H4	0.687	-2.116

	C1	C2	N3	H4
C1		1.3073	2.5032	1.0696
C2	1.3073		1.1977	2.3084
N3	2.5032	1.1977		3.4985
H4	1.0696	2.3084	3.4985

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/cc-pVTZ

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	-131.476199
Energy at 298.15K
HF Energy	-131.476199
Nuclear repulsion energy	47.475494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3430	3321	65.26
2	Σ	1722	1667	42.27
3	Σ	1256	1216	5.05
4	Π	436	423	0.03
4	Π	436	423	0.03
5	Π	302i	293i	46.31
5	Π	302i	293i	46.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.082
N3	0.000	0.000	1.289
H4	0.000	0.000	-2.272

	C1	C2	N3	H4
C1		1.2895	2.4957	1.0647
C2	1.2895		1.2062	2.3542
N3	2.4957	1.2062		3.5604
H4	1.0647	2.3542	3.5604

	hartrees
Energy at 0K	-131.446560
Energy at 298.15K	-131.445998
HF Energy	-131.446560
Nuclear repulsion energy	47.064926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	2956	6.95
2	A'	2066	2000	23.20
3	A'	1087	1052	41.13
4	A'	945	915	42.12
5	A'	456	442	22.90
6	A"	302	293	9.67

Atom	x (Å)	y (Å)
C1	0.151	-1.271
C2	0.000	0.092
N3	-0.303	1.233
H4	1.211	-1.561

	C1	C2	N3	H4
C1		1.3713	2.5444	1.0990
C2	1.3713		1.1801	2.0498
N3	2.5444	1.1801		3.1781
H4	1.0990	2.0498	3.1781

Number	Element	Mulliken
1	C	-0.126
2	C	0.063
3	N	-0.088
4	H	0.151

	x	y	z	Total
	0.000	0.000	-3.247	3.247
CHELPG
AIM
ESP

<r²>	35.947
(<r²>)^1/2	5.996

Number	Element	Mulliken
1	C	-0.117
2	C	0.017
3	N	-0.031
4	H	0.130

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/cc-pVTZ

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)