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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	-130.724945
Energy at 298.15K	-130.724325
HF Energy	-130.724945
Nuclear repulsion energy	47.489747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3138	19.74
2	A'	1653	1495	147.24
3	A'	1202	1087	5.18
4	A'	621	561	18.38
5	A'	388	351	0.46
6	A"	417	377	0.12

Atom	x (Å)	y (Å)
C1	0.199	-1.211
C2	0.000	0.092
N3	-0.305	1.241
H4	0.939	-1.973

	C1	C2	N3	H4
C1		1.3184	2.5034	1.0620
C2	1.3184		1.1886	2.2687
N3	2.5034	1.1886		3.4465
H4	1.0620	2.2687	3.4465

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/daug-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	-130.722952
Energy at 298.15K
HF Energy	-130.722952
Nuclear repulsion energy	47.579248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3540	3202	58.48
2	Σ	1563	1414	135.94
3	Σ	1255	1135	0.00
4	Π	414	375	0.21
4	Π	414	375	0.21
5	Π	418i	378i	43.25
5	Π	418i	378i	43.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
C2	0.000	0.000	0.079
N3	0.000	0.000	1.287
H4	0.000	0.000	-2.260

	C1	C2	N3	H4
C1		1.2836	2.4911	1.0558
C2	1.2836		1.2074	2.3395
N3	2.4911	1.2074		3.5469
H4	1.0558	2.3395	3.5469

Number	Element	Mulliken
1	C	-0.420
2	C	-0.155
3	N	-0.403
4	H	0.978

	x	y	z	Total
	1.134	-2.820	0.000	3.039
CHELPG
AIM
ESP

	x	y	z
x	3.129	-0.690	0.000
y	-0.690	6.019	0.000
z	0.000	0.000	2.955

<r²>	36.000
(<r²>)^1/2	6.000