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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	-131.305583
Energy at 298.15K	-131.304806
HF Energy	-131.305583
Nuclear repulsion energy	47.192807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3296	46.28
2	A'	1800	1780	21.77
3	A'	1224	1211	3.82
4	A'	440	435	10.93
5	A'	342	338	43.02
6	A"	427	422	0.72

Atom	x (Å)	y (Å)
C1	0.075	-1.219
C2	0.000	0.084
N3	-0.145	1.284
H4	0.563	-2.178

	C1	C2	N3	H4
C1		1.3053	2.5127	1.0752
C2	1.3053		1.2086	2.3306
N3	2.5127	1.2086		3.5331
H4	1.0752	2.3306	3.5331

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/TZVP

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	-131.305256
Energy at 298.15K
HF Energy	-131.305256
Nuclear repulsion energy	47.229365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3380	3342	71.99
2	Σ	1772	1752	21.53
3	Σ	1247	1233	3.04
4	Π	423	419	0.11
4	Π	423	419	0.11
5	Π	258i	255i	56.27
5	Π	258i	255i	56.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.082
N3	0.000	0.000	1.296
H4	0.000	0.000	-2.284

	C1	C2	N3	H4
C1		1.2944	2.5082	1.0715
C2	1.2944		1.2138	2.3659
N3	2.5082	1.2138		3.5797
H4	1.0715	2.3659	3.5797

	hartrees
Energy at 0K	-131.278141
Energy at 298.15K	-131.277548
HF Energy	-131.278141
Nuclear repulsion energy	46.843249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2992	2959	6.39
2	A'	2019	1997	14.46
3	A'	1093	1081	18.39
4	A'	877	867	66.81
5	A'	442	437	23.21
6	A"	302	299	7.28

Atom	x (Å)	y (Å)
C1	0.297	-1.244
C2	0.000	0.090
N3	-0.452	1.194
H4	1.388	-1.433

	C1	C2	N3	H4
C1		1.3670	2.5507	1.1073
C2	1.3670		1.1929	2.0604
N3	2.5507	1.1929		3.2073
H4	1.1073	2.0604	3.2073

Number	Element	Mulliken
1	C	-0.215
2	C	0.026
3	N	-0.023
4	H	0.211

	x	y	z	Total
	0.000	0.000	-3.246	3.246
CHELPG
AIM
ESP

<r²>	36.377
(<r²>)^1/2	6.031

Number	Element	Mulliken
1	C	-0.196
2	C	0.078
3	N	-0.030
4	H	0.148

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/TZVP

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)