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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	-130.651745
Energy at 298.15K	-130.650815
HF Energy	-130.651745
Nuclear repulsion energy	47.189618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3306	76.72
2	A'	1863	1835	14.69
3	A'	1271	1252	3.18
4	A'	436	429	2.75
5	A'	217	214	63.01
6	A"	440	433	1.73

Atom	x (Å)	y (Å)
C1	0.024	-1.215
C2	0.000	0.081
N3	-0.070	1.293
H4	0.340	-2.247

	C1	C2	N3	H4
C1		1.2966	2.5099	1.0792
C2	1.2966		1.2138	2.3531
N3	2.5099	1.2138		3.5638
H4	1.0792	2.3531	3.5638

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/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	-130.651693
Energy at 298.15K
HF Energy	-130.651693
Nuclear repulsion energy	47.201316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3374	3323	90.56
2	Σ	1855	1827	14.62
3	Σ	1279	1260	3.03
4	Π	443	436	1.57
4	Π	443	436	1.57
5	Π	145i	143i	64.89
5	Π	145i	143i	64.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.081
N3	0.000	0.000	1.297
H4	0.000	0.000	-2.289

	C1	C2	N3	H4
C1		1.2921	2.5081	1.0778
C2	1.2921		1.2160	2.3699
N3	2.5081	1.2160		3.5859
H4	1.0778	2.3699	3.5859

	hartrees
Energy at 0K	-130.627459
Energy at 298.15K	-130.626846
HF Energy	-130.627459
Nuclear repulsion energy	46.900831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	2984	1.20
2	A'	2067	2036	10.64
3	A'	1138	1121	10.58
4	A'	832	819	89.26
5	A'	435	429	26.64
6	A"	301	296	8.67

Atom	x (Å)	y (Å)
C1	0.282	-1.241
C2	0.000	0.086
N3	-0.438	1.199
H4	1.369	-1.465

	C1	C2	N3	H4
C1		1.3567	2.5446	1.1090
C2	1.3567		1.1965	2.0681
N3	2.5446	1.1965		3.2186
H4	1.1090	2.0681	3.2186

Number	Element	Mulliken
1	C	0.266
2	C	-0.061
3	N	-0.463
4	H	0.258

	x	y	z	Total
	0.000	0.000	-3.378	3.378
CHELPG
AIM
ESP

<r²>	36.453
(<r²>)^1/2	6.038

Number	Element	Mulliken
1	C	-0.263
2	C	0.394
3	N	-0.331
4	H	0.200

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/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)