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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	-131.376489
Energy at 298.15K	-131.375929
HF Energy	-131.376489
Nuclear repulsion energy	47.138189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3407	35.53
2	A'	1952	1952	20.90
3	A'	1167	1167	13.59
4	A'	614	614	29.66
5	A'	416	416	5.48
6	A"	453	453	1.32

Atom	x (Å)	y (Å)
C1	-0.015	-1.242
C2	0.000	0.100
N3	-0.073	1.282
H4	0.605	-2.127

	C1	C2	N3	H4
C1		1.3416	2.5248	1.0813
C2	1.3416		1.1848	2.3079
N3	2.5248	1.1848		3.4765
H4	1.0813	2.3079	3.4765

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/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	-131.374824
Energy at 298.15K
HF Energy	-131.374824
Nuclear repulsion energy	47.272646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3447	3447	86.86
2	Σ	1753	1753	39.96
3	Σ	1251	1251	16.25
4	Π	452	452	0.23
4	Π	452	452	0.23
5	Π	358i	358i	38.34
5	Π	358i	358i	38.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.217
C2	0.000	0.000	0.092
N3	0.000	0.000	1.291
H4	0.000	0.000	-2.290

	C1	C2	N3	H4
C1		1.3083	2.5080	1.0738
C2	1.3083		1.1997	2.3822
N3	2.5080	1.1997		3.5818
H4	1.0738	2.3822	3.5818

	hartrees
Energy at 0K	-131.352186
Energy at 298.15K	-131.351650
HF Energy	-131.352186
Nuclear repulsion energy	46.838384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3114	7.89
2	A'	2190	2190	26.31
3	A'	1071	1071	59.33
4	A'	990	990	16.09
5	A'	446	446	20.85
6	A"	329	329	8.18

Atom	x (Å)	y (Å)
C1	-0.017	-1.298
C2	0.000	0.099
N3	-0.133	1.265
H4	1.030	-1.661

	C1	C2	N3	H4
C1		1.3962	2.5651	1.1086
C2	1.3962		1.1739	2.0395
N3	2.5651	1.1739		3.1492
H4	1.1086	2.0395	3.1492

Number	Element	Mulliken
1	C	0.001
2	C	0.034
3	N	-0.114
4	H	0.079

	x	y	z	Total
	0.000	0.000	-3.335	3.335
CHELPG
AIM
ESP

<r²>	36.139
(<r²>)^1/2	6.012

Number	Element	Mulliken
1	C	0.004
2	C	-0.042
3	N	-0.080
4	H	0.119

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/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)