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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	-131.372876
Energy at 298.15K	-131.372178
HF Energy	-131.372876
Nuclear repulsion energy	47.271233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3234	37.85
2	A'	1819	1733	30.36
3	A'	1228	1170	9.50
4	A'	480	457	25.09
5	A'	376	358	25.13
6	A"	438	417	0.84

Atom	x (Å)	y (Å)
C1	-0.180	-1.221
C2	0.000	0.090
N3	0.109	1.281
H4	0.311	-2.179

	C1	C2	N3	H4
C1		1.3232	2.5183	1.0760
C2	1.3232		1.1957	2.2898
N3	2.5183	1.1957		3.4651
H4	1.0760	2.2898	3.4651

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: wB97X-D/cc-pVDZ

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	-131.372145
Energy at 298.15K
HF Energy	-131.372145
Nuclear repulsion energy	47.340120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3452	3289	69.76
2	Σ	1728	1646	36.54
3	Σ	1277	1217	6.59
4	Π	441	420	0.31
4	Π	441	420	0.31
5	Π	316i	301i	63.16
5	Π	316i	301i	63.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.089
N3	0.000	0.000	1.290
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.3021	2.5026	1.0692
C2	1.3021		1.2005	2.3712
N3	2.5026	1.2005		3.5718
H4	1.0692	2.3712	3.5718

Number	Element	Mulliken
1	C	0.140
2	C	-0.008
3	N	-0.360
4	H	0.228

	x	y	z	Total
	0.879	-3.151	0.000	3.271
CHELPG
AIM
ESP

	x	y	z
x	2.299	-0.452	0.000
y	-0.452	6.940	0.000
z	0.000	0.000	2.209

<r²>	36.252
(<r²>)^1/2	6.021