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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	-131.367082
Energy at 298.15K	-131.366408
HF Energy	-131.367082
Nuclear repulsion energy	47.229018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3263	36.06
2	A'	1826	1750	33.07
3	A'	1239	1188	7.50
4	A'	487	467	28.70
5	A'	392	376	19.25
6	A"	448	430	1.96

Atom	x (Å)	y (Å)
C1	0.074	-1.224
C2	0.000	0.086
N3	-0.155	1.279
H4	0.640	-2.134

	C1	C2	N3	H4
C1		1.3121	2.5135	1.0718
C2	1.3121		1.2030	2.3107
N3	2.5135	1.2030		3.5047
H4	1.0718	2.3107	3.5047

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/6-31G**

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	-131.366403
Energy at 298.15K
HF Energy	-131.366403
Nuclear repulsion energy	47.287016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3465	3321	69.34
2	Σ	1761	1688	36.31
3	Σ	1281	1228	5.27
4	Π	451	432	0.94
4	Π	451	432	0.94
5	Π	297i	284i	50.99
5	Π	297i	284i	50.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.082
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2941	2.5060	1.0670
C2	1.2941		1.2119	2.3610
N3	2.5060	1.2119		3.5729
H4	1.0670	2.3610	3.5729

	hartrees
Energy at 0K	-131.335918
Energy at 298.15K	-131.335354
HF Energy	-131.335918
Nuclear repulsion energy	46.924109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2956	11.42
2	A'	2113	2025	17.75
3	A'	1103	1057	32.11
4	A'	925	887	54.45
5	A'	444	425	23.31
6	A"	319	306	9.94

Atom	x (Å)	y (Å)
C1	0.130	-1.277
C2	0.000	0.091
N3	-0.281	1.242
H4	1.189	-1.578

	C1	C2	N3	H4
C1		1.3743	2.5524	1.1014
C2	1.3743		1.1849	2.0495
N3	2.5524	1.1849		3.1805
H4	1.1014	2.0495	3.1805

Number	Element	Mulliken
1	C	-0.039
2	C	0.287
3	N	-0.482
4	H	0.234

	x	y	z	Total
	0.000	0.000	-3.288	3.288
CHELPG
AIM
ESP

<r²>	35.935
(<r²>)^1/2	5.995

Number	Element	Mulliken
1	C	-0.087
2	C	0.325
3	N	-0.414
4	H	0.177

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/6-31G**

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)