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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	-131.105334
Energy at 298.15K	-131.104728
HF Energy	-130.720645
Nuclear repulsion energy	47.242294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3217	20.12
2	A'	1853	1769	36.71
3	A'	1156	1103	11.18
4	A'	649	619	25.71
5	A'	385	368	3.08
6	A"	414	395	0.81

Atom	x (Å)	y (Å)
C1	0.073	-1.236
C2	0.000	0.095
N3	-0.172	1.271
H4	0.764	-2.054

	C1	C2	N3	H4
C1		1.3333	2.5190	1.0716
C2	1.3333		1.1883	2.2816
N3	2.5190	1.1883		3.4548
H4	1.0716	2.2816	3.4548

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD/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	-131.102619
Energy at 298.15K
HF Energy	-130.718662
Nuclear repulsion energy	47.387234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3304	65.28
2	Σ	1669	1593	43.00
3	Σ	1243	1187	6.04
4	Π	404	386	0.15
4	Π	404	386	0.15
5	Π	552i	527i	55.27
5	Π	552i	527i	55.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.086
N3	0.000	0.000	1.290
H4	0.000	0.000	-2.276

	C1	C2	N3	H4
C1		1.2974	2.5019	1.0639
C2	1.2974		1.2045	2.3613
N3	2.5019	1.2045		3.5658
H4	1.0639	2.3613	3.5658

	hartrees
Energy at 0K	-131.078946
Energy at 298.15K	-131.078347
HF Energy	-130.657443
Nuclear repulsion energy	46.847652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	2935	16.65
2	A'	2157	2059	39.44
3	A'	1065	1017	64.03
4	A'	983	938	8.86
5	A'	408	390	17.58
6	A"	305	292	8.10

Atom	x (Å)	y (Å)
C1	0.061	-1.300
C2	0.000	0.102
N3	-0.213	1.253
H4	1.124	-1.582

	C1	C2	N3	H4
C1		1.4031	2.5679	1.1002
C2	1.4031		1.1710	2.0248
N3	2.5679	1.1710		3.1350
H4	1.1002	2.0248	3.1350

Number	Element	Mulliken
1	C	-0.170
2	C	0.007
3	N	-0.048
4	H	0.211

<r²>	36.259
(<r²>)^1/2	6.022

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD/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)