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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	-131.170347
Energy at 298.15K	-131.169954
HF Energy	-130.720175
Nuclear repulsion energy	47.825481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3212	19.03
2	A'	2304	2188	0.40
3	A'	1080	1026	29.87
4	A'	804	763	9.36
5	A'	445	422	4.93
6	A"	534	507	7.34

Atom	x (Å)	y (Å)
C1	0.251	-1.221
C2	0.000	0.119
N3	-0.169	1.247
H4	-0.322	-2.119

	C1	C2	N3	H4
C1		1.3629	2.5031	1.0656
C2	1.3629		1.1406	2.2611
N3	2.5031	1.1406		3.3695
H4	1.0656	2.2611	3.3695

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/cc-pVTZ

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	-131.165964
Energy at 298.15K
HF Energy	-130.719508
Nuclear repulsion energy	48.126602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3321	76.83
2	Σ	1749	1660	34.39
3	Σ	1194	1133	48.37
4	Π	516	490	1.24
4	Π	516	490	1.24
5	Π	490i	465i	52.23
5	Π	490i	465i	52.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.201
C2	0.000	0.000	0.100
N3	0.000	0.000	1.266
H4	0.000	0.000	-2.257

	C1	C2	N3	H4
C1		1.3014	2.4667	1.0561
C2	1.3014		1.1653	2.3575
N3	2.4667	1.1653		3.5227
H4	1.0561	2.3575	3.5227

	hartrees
Energy at 0K	-131.166734
Energy at 298.15K	-131.166211
HF Energy	-130.661891
Nuclear repulsion energy	46.940443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2964	6.79
2	A'	2240	2127	10.04
3	A'	1071	1017	72.61
4	A'	990	939	4.90
5	A'	435	413	18.54
6	A"	347	330	15.52

Atom	x (Å)	y (Å)
C1	0.021	-1.293
C2	0.000	0.096
N3	-0.169	1.260
H4	1.055	-1.641

	C1	C2	N3	H4
C1		1.3887	2.5600	1.0904
C2	1.3887		1.1766	2.0319
N3	2.5600	1.1766		3.1487
H4	1.0904	2.0319	3.1487

Number	Element	Mulliken
1	C	-0.180
2	C	0.032
3	N	-0.073
4	H	0.221

	x	y	z	Total
	0.000	0.000	-3.685	3.685
CHELPG
AIM
ESP

<r²>	35.553
(<r²>)^1/2	5.963

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/cc-pVTZ

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)