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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ

	hartrees
Energy at 0K	-131.365891
Energy at 298.15K	-131.365215
HF Energy	-131.365891
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3225	30.74
2	A'	1834	1739	29.96
3	A'	1228	1165	9.43
4	A'	502	476	31.57
5	A'	384	364	19.09
6	A"	448	425	2.10

Atom	x (Å)	y (Å)
C1	-0.194	-1.218
C2	0.000	0.090
N3	0.125	1.279
H4	0.291	-2.179

	C1	C2	N3	H4
C1		1.3225	2.5173	1.0762
C2	1.3225		1.1954	2.2875
N3	2.5173	1.1954		3.4618
H4	1.0762	2.2875	3.4618

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-131.364983
Energy at 298.15K
HF Energy	-131.364983
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3467	3288	63.15
2	Σ	1732	1643	37.55
3	Σ	1282	1216	6.87
4	Π	449	425	0.85
4	Π	449	425	0.85
5	Π	330i	313i	55.23
5	Π	330i	313i	55.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.089
N3	0.000	0.000	1.289
H4	0.000	0.000	-2.281

	C1	C2	N3	H4
C1		1.3010	2.5014	1.0691
C2	1.3010		1.2003	2.3701
N3	2.5014	1.2003		3.5704
H4	1.0691	2.3701	3.5704

Number	Element	Mulliken
1	C	-0.194
2	C	0.364
3	N	-0.426
4	H	0.255

	x	y	z	Total
	0.833	-3.045	0.000	3.157
CHELPG
AIM
ESP

	x	y	z
x	1.804	-0.490	0.000
y	-0.490	6.091	0.000
z	0.000	0.000	1.625

<r²>	35.904
(<r²>)^1/2	5.992