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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	-130.839681
Energy at 298.15K	-130.839217
HF Energy	-130.625576
Nuclear repulsion energy	46.998321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3186	6.21
2	A'	2004	1904	10.99
3	A'	1091	1037	30.56
4	A'	841	799	4.23
5	A'	421	400	2.65
6	A"	466	443	3.93

Atom	x (Å)	y (Å)
C1	-0.201	-1.251
C2	0.000	0.117
N3	0.112	1.276
H4	0.427	-2.129

	C1	C2	N3	H4
C1		1.3822	2.5466	1.0794
C2	1.3822		1.1652	2.2854
N3	2.5466	1.1652		3.4196
H4	1.0794	2.2854	3.4196

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-31G

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	-130.833873
Energy at 298.15K
HF Energy	-130.629244
Nuclear repulsion energy	47.157204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3289	55.41
2	Σ	1472	1398	29.76
3	Σ	1223	1162	36.86
4	Π	410	390	0.22
4	Π	410	390	0.22
5	Π	626i	594i	61.49
5	Π	626i	594i	61.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.221
C2	0.000	0.000	0.092
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.291

	C1	C2	N3	H4
C1		1.3125	2.5155	1.0705
C2	1.3125		1.2029	2.3830
N3	2.5155	1.2029		3.5860
H4	1.0705	2.3830	3.5860

	hartrees
Energy at 0K	-130.826365
Energy at 298.15K	-130.825703
HF Energy	-130.548330
Nuclear repulsion energy	45.741367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2866	39.36
2	A'	2242	2130	6.80
3	A'	1065	1012	91.24
4	A'	912	867	2.41
5	A'	348	331	13.28
6	A"	322	306	2.69

Atom	x (Å)	y (Å)
C1	0.473	-1.236
C2	0.000	0.117
N3	-0.631	1.141
H4	1.583	-1.271

	C1	C2	N3	H4
C1		1.4335	2.6211	1.1111
C2	1.4335		1.2029	2.1055
N3	2.6211	1.2029		3.2744
H4	1.1111	2.1055	3.2744

Number	Element	Mulliken
1	C	-0.039
2	C	-0.086
3	N	-0.192
4	H	0.317

	x	y	z	Total
	0.000	0.000	-3.678	3.678
CHELPG
AIM
ESP

<r²>	36.646
(<r²>)^1/2	6.054

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-31G

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)