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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	-131.438171
Energy at 298.15K	-131.437494
HF Energy	-131.438171
Nuclear repulsion energy	47.093509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3264	33.26
2	A'	1810	1742	33.99
3	A'	1218	1172	7.79
4	A'	498	479	33.78
5	A'	393	378	13.40
6	A"	434	417	0.44

Atom	x (Å)	y (Å)
C1	0.109	-1.225
C2	0.000	0.087
N3	-0.195	1.278
H4	0.712	-2.112

	C1	C2	N3	H4
C1		1.3171	2.5213	1.0725
C2	1.3171		1.2063	2.3118
N3	2.5213	1.2063		3.5091
H4	1.0725	2.3118	3.5091

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/6-31+G**

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	-131.437335
Energy at 298.15K
HF Energy	-131.437335
Nuclear repulsion energy	47.159096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3453	3323	68.67
2	Σ	1742	1677	36.12
3	Σ	1262	1214	4.90
4	Π	442	425	0.10
4	Π	442	425	0.10
5	Π	306i	295i	60.55
5	Π	306i	295i	60.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.216
C2	0.000	0.000	0.082
N3	0.000	0.000	1.298
H4	0.000	0.000	-2.283

	C1	C2	N3	H4
C1		1.2977	2.5132	1.0677
C2	1.2977		1.2155	2.3655
N3	2.5132	1.2155		3.5809
H4	1.0677	2.3655	3.5809

	hartrees
Energy at 0K	-131.407330
Energy at 298.15K	-131.406736
HF Energy	-131.407330
Nuclear repulsion energy	46.768975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	2955	9.69
2	A'	2074	1996	18.41
3	A'	1086	1046	38.13
4	A'	931	896	48.77
5	A'	433	417	25.72
6	A"	302	291	6.21

Atom	x (Å)	y (Å)
C1	0.246	-1.264
C2	0.000	0.093
N3	-0.401	1.213
H4	1.327	-1.472

	C1	C2	N3	H4
C1		1.3789	2.5601	1.1009
C2	1.3789		1.1897	2.0522
N3	2.5601	1.1897		3.1934
H4	1.1009	2.0522	3.1934

Number	Element	Mulliken
1	C	0.330
2	C	-0.154
3	N	-0.440
4	H	0.265

	x	y	z	Total
	0.000	0.000	-3.366	3.366
CHELPG
AIM
ESP

<r²>	36.426
(<r²>)^1/2	6.035

Number	Element	Mulliken
1	C	-0.109
2	C	0.246
3	N	-0.310
4	H	0.173

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/6-31+G**

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)