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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	-131.086595
Energy at 298.15K	-131.086118
HF Energy	-130.694915
Nuclear repulsion energy	46.946968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3326	3243
2	A'	2014	1964
3	A'	1108	1080
4	A'	734	716
5	A'	420	410
6	A"	482	470

Atom	x (Å)	y (Å)
C1	-0.124	-1.253
C2	0.000	0.110
N3	0.034	1.285
H4	0.511	-2.134

	C1	C2	N3	H4
C1		1.3680	2.5425	1.0863
C2	1.3680		1.1757	2.3007
N3	2.5425	1.1757		3.4516
H4	1.0863	2.3007	3.4516

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4=FULL/aug-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	-131.082935
Energy at 298.15K
HF Energy	-130.693279
Nuclear repulsion energy	47.146193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3440	3355
2	Σ	1631	1590
3	Σ	1240	1209
4	Π	477	465
4	Π	477	465
5	Π	486i	474i
5	Π	486i	474i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.221
C2	0.000	0.000	0.094
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.297

	C1	C2	N3	H4
C1		1.3148	2.5154	1.0764
C2	1.3148		1.2006	2.3912
N3	2.5154	1.2006		3.5918
H4	1.0764	2.3912	3.5918

	hartrees
Energy at 0K	-131.082174
Energy at 298.15K	-131.081553
HF Energy	-130.631688
Nuclear repulsion energy	46.002806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3024	2949
2	A'	2048	1998
3	A'	1047	1021
4	A'	969	945
5	A'	402	392
6	A"	295	288

Atom	x (Å)	y (Å)
C1	0.131	-1.313
C2	0.000	0.097
N3	-0.287	1.264
H4	1.221	-1.553

	C1	C2	N3	H4
C1		1.4164	2.6112	1.1160
C2	1.4164		1.2019	2.0529
N3	2.6112	1.2019		3.1956
H4	1.1160	2.0529	3.1956

Number	Element	Mulliken
1	C	0.603
2	C	-0.048
3	N	-0.358
4	H	-0.197

<r²>	36.608
(<r²>)^1/2	6.050

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4=FULL/aug-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)