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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	-131.081480
Energy at 298.15K	-131.080880
HF Energy	-130.690988
Nuclear repulsion energy	46.525911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3334	3197
2	A'	1835	1760
3	A'	1142	1095
4	A'	657	630
5	A'	385	369
6	A"	420	403

Atom	x (Å)	y (Å)
C1	0.060	-1.256
C2	0.000	0.095
N3	-0.162	1.292
H4	0.771	-2.080

	C1	C2	N3	H4
C1		1.3523	2.5579	1.0880
C2	1.3523		1.2081	2.3077
N3	2.5579	1.2081		3.4990
H4	1.0880	2.3077	3.4990

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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	-131.078715
Energy at 298.15K
HF Energy	-130.688761
Nuclear repulsion energy	46.663990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3430	3289
2	Σ	1677	1608
3	Σ	1224	1174
4	Π	422	405
4	Π	422	405
5	Π	447i	428i
5	Π	447i	428i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.230
C2	0.000	0.000	0.087
N3	0.000	0.000	1.310
H4	0.000	0.000	-2.309

	C1	C2	N3	H4
C1		1.3169	2.5408	1.0788
C2	1.3169		1.2239	2.3958
N3	2.5408	1.2239		3.6196
H4	1.0788	2.3958	3.6196

	hartrees
Energy at 0K	-131.060680
Energy at 298.15K	-131.060062
HF Energy	-130.626914
Nuclear repulsion energy	46.130588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3044	2919
2	A'	2053	1969
3	A'	1047	1004
4	A'	979	939
5	A'	407	391
6	A"	294	282

Atom	x (Å)	y (Å)
C1	0.107	-1.313
C2	0.000	0.098
N3	-0.262	1.265
H4	1.193	-1.570

	C1	C2	N3	H4
C1		1.4153	2.6044	1.1168
C2	1.4153		1.1960	2.0516
N3	2.6044	1.1960		3.1873
H4	1.1168	2.0516	3.1873

Number	Element	Mulliken
1	C	-0.021
2	C	0.044
3	N	-0.145
4	H	0.122

<r²>	36.957
(<r²>)^1/2	6.079

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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)