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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	-131.413196
Energy at 298.15K	-131.412479
HF Energy	-131.413196
Nuclear repulsion energy	47.629172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3238	39.29
2	A'	1789	1711	36.97
3	A'	1227	1174	10.27
4	A'	466	446	11.56
5	A'	361	346	31.80
6	A"	444	424	0.56

Atom	x (Å)	y (Å)
C1	-0.130	-1.218
C2	0.000	0.090
N3	0.056	1.275
H4	0.391	-2.154

	C1	C2	N3	H4
C1		1.3140	2.4993	1.0717
C2	1.3140		1.1861	2.2776
N3	2.4993	1.1861		3.4449
H4	1.0717	2.2776	3.4449

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-131.412683
Energy at 298.15K
HF Energy	-131.412683
Nuclear repulsion energy	47.692153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3433	3284	64.54
2	Σ	1708	1634	42.21
3	Σ	1270	1215	7.20
4	Π	441	422	0.12
4	Π	441	422	0.12
5	Π	313i	299i	45.80
5	Π	313i	299i	45.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
C2	0.000	0.000	0.089
N3	0.000	0.000	1.280
H4	0.000	0.000	-2.268

	C1	C2	N3	H4
C1		1.2930	2.4839	1.0643
C2	1.2930		1.1909	2.3573
N3	2.4839	1.1909		3.5482
H4	1.0643	2.3573	3.5482

Number	Element	Mulliken
1	C	-0.503
2	C	0.613
3	N	-0.467
4	H	0.357

	x	y	z	Total
	0.786	-3.133	0.000	3.230
CHELPG
AIM
ESP

	x	y	z
x	3.162	-0.398	0.000
y	-0.398	6.988	0.000
z	0.000	0.000	3.115

<r²>	35.821
(<r²>)^1/2	5.985