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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	-131.307622
Energy at 298.15K	-131.306897
HF Energy	-131.307622
Nuclear repulsion energy	47.500789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3270	42.41
2	A'	1803	1732	38.79
3	A'	1241	1192	8.05
4	A'	466	448	10.15
5	A'	346	332	37.63
6	A"	455	437	1.21

Atom	x (Å)	y (Å)
C1	0.056	-1.215
C2	0.000	0.087
N3	-0.127	1.276
H4	0.556	-2.160

	C1	C2	N3	H4
C1		1.3036	2.4979	1.0691
C2	1.3036		1.1955	2.3150
N3	2.4979	1.1955		3.5032
H4	1.0691	2.3150	3.5032

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/6-311G**

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	-131.307281
Energy at 298.15K
HF Energy	-131.307281
Nuclear repulsion energy	47.553660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3456	3319	69.54
2	Σ	1745	1676	42.06
3	Σ	1276	1225	5.87
4	Π	455	437	0.42
4	Π	455	437	0.42
5	Π	231i	222i	48.24
5	Π	231i	222i	48.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.083
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.270

	C1	C2	N3	H4
C1		1.2884	2.4914	1.0648
C2	1.2884		1.2031	2.3532
N3	2.4914	1.2031		3.5563
H4	1.0648	2.3532	3.5563

	hartrees
Energy at 0K	-131.275356
Energy at 298.15K	-131.274822
HF Energy	-131.275356
Nuclear repulsion energy	47.182294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2967	6.01
2	A'	2123	2039	22.02
3	A'	1100	1056	34.83
4	A'	937	900	48.13
5	A'	462	443	25.20
6	A"	324	311	10.80

Atom	x (Å)	y (Å)
C1	0.054	-1.278
C2	0.000	0.092
N3	-0.202	1.249
H4	1.095	-1.631

	C1	C2	N3	H4
C1		1.3707	2.5398	1.0997
C2	1.3707		1.1748	2.0418
N3	2.5398	1.1748		3.1593
H4	1.0997	2.0418	3.1593

Number	Element	Mulliken
1	C	0.051
2	C	0.028
3	N	-0.249
4	H	0.170

	x	y	z	Total
	0.000	0.000	-3.258	3.258
CHELPG
AIM
ESP

<r²>	35.857
(<r²>)^1/2	5.988

Number	Element	Mulliken
1	C	-0.035
2	C	0.091
3	N	-0.226
4	H	0.171

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/6-311G**

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)