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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	-131.383235
Energy at 298.15K	-131.382663
HF Energy	-131.383235
Nuclear repulsion energy	47.168009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3420	32.51
2	A'	1934	1934	22.34
3	A'	1165	1165	13.69
4	A'	615	615	26.33
5	A'	413	413	3.58
6	A"	437	437	0.92

Atom	x (Å)	y (Å)
C1	0.015	-1.241
C2	0.000	0.100
N3	-0.105	1.280
H4	0.646	-2.115

	C1	C2	N3	H4
C1		1.3406	2.5232	1.0783
C2	1.3406		1.1845	2.3075
N3	2.5232	1.1845		3.4773
H4	1.0783	2.3075	3.4773

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/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	-131.381367
Energy at 298.15K
HF Energy	-131.381367
Nuclear repulsion energy	47.303528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3440	3440	81.23
2	Σ	1743	1743	41.92
3	Σ	1246	1246	14.95
4	Π	443	443	0.09
4	Π	443	443	0.09
5	Π	412i	412i	41.93
5	Π	412i	412i	41.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.216
C2	0.000	0.000	0.092
N3	0.000	0.000	1.291
H4	0.000	0.000	-2.288

	C1	C2	N3	H4
C1		1.3075	2.5066	1.0718
C2	1.3075		1.1991	2.3793
N3	2.5066	1.1991		3.5784
H4	1.0718	2.3793	3.5784

	hartrees
Energy at 0K	-131.359649
Energy at 298.15K	-131.359101
HF Energy	-131.359649
Nuclear repulsion energy	46.854182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3118	3.83
2	A'	2177	2177	28.14
3	A'	1069	1069	68.31
4	A'	991	991	12.79
5	A'	445	445	21.69
6	A"	316	316	9.14

Atom	x (Å)	y (Å)
C1	-0.016	-1.297
C2	0.000	0.099
N3	-0.133	1.265
H4	1.026	-1.667

	C1	C2	N3	H4
C1		1.3962	2.5646	1.1057
C2	1.3962		1.1733	2.0424
N3	2.5646	1.1733		3.1525
H4	1.1057	2.0424	3.1525

Number	Element	Mulliken
1	C	0.788
2	C	-0.046
3	N	-0.301
4	H	-0.442

	x	y	z	Total
	0.000	0.000	-3.535	3.535
CHELPG
AIM
ESP

<r²>	36.382
(<r²>)^1/2	6.032

Number	Element	Mulliken
1	C	0.140
2	C	0.200
3	N	-0.210
4	H	-0.130

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/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)