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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	-131.372183
Energy at 298.15K	-131.371388
HF Energy	-131.372183
Nuclear repulsion energy	47.557114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3297	50.09
2	A'	1779	1704	40.55
3	A'	1265	1212	7.24
4	A'	459	440	4.30
5	A'	289	277	46.17
6	A"	460	441	1.27

Atom	x (Å)	y (Å)
C1	0.098	-1.207
C2	0.000	0.083
N3	-0.164	1.273
H4	0.559	-2.167

	C1	C2	N3	H4
C1		1.2938	2.4930	1.0658
C2	1.2938		1.2004	2.3192
N3	2.4930	1.2004		3.5151
H4	1.0658	2.3192	3.5151

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-31G(2df,p)

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	-131.372018
Energy at 298.15K
HF Energy	-131.372018
Nuclear repulsion energy	47.595015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3485	3337	70.04
2	Σ	1739	1666	43.39
3	Σ	1290	1236	5.12
4	Π	461	442	0.69
4	Π	461	442	0.69
5	Π	195i	186i	47.32
5	Π	195i	186i	47.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.203
C2	0.000	0.000	0.080
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.265

	C1	C2	N3	H4
C1		1.2825	2.4887	1.0627
C2	1.2825		1.2063	2.3452
N3	2.4887	1.2063		3.5514
H4	1.0627	2.3452	3.5514

	hartrees
Energy at 0K	-131.345859
Energy at 298.15K	-131.345328
HF Energy	-131.345859
Nuclear repulsion energy	47.169052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2953	7.66
2	A'	2129	2039	23.16
3	A'	1097	1051	39.33
4	A'	945	905	40.46
5	A'	464	445	23.90
6	A"	326	312	13.19

Atom	x (Å)	y (Å)
C1	0.034	-1.279
C2	0.000	0.091
N3	-0.182	1.253
H4	1.073	-1.639

	C1	C2	N3	H4
C1		1.3708	2.5410	1.1002
C2	1.3708		1.1756	2.0361
N3	2.5410	1.1756		3.1525
H4	1.1002	2.0361	3.1525

Number	Element	Mulliken
1	C	-0.223
2	C	0.308
3	N	-0.335
4	H	0.250

	x	y	z	Total
	0.000	0.000	-3.239	3.239
CHELPG
AIM
ESP

<r²>	35.539
(<r²>)^1/2	5.961

Number	Element	Mulliken
1	C	-0.240
2	C	0.321
3	N	-0.278
4	H	0.197

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-31G(2df,p)

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)