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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	-131.375602
Energy at 298.15K	-131.374895
HF Energy	-131.375602
Nuclear repulsion energy	47.134045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3272	42.71
2	A'	1815	1752	34.15
3	A'	1238	1194	7.47
4	A'	468	452	17.41
5	A'	370	357	28.80
6	A"	445	429	0.92

Atom	x (Å)	y (Å)
C1	0.085	-1.224
C2	0.000	0.088
N3	-0.165	1.281
H4	0.645	-2.147

	C1	C2	N3	H4
C1		1.3146	2.5173	1.0793
C2	1.3146		1.2043	2.3259
N3	2.5173	1.2043		3.5220
H4	1.0793	2.3259	3.5220

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/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	-131.375101
Energy at 298.15K
HF Energy	-131.375101
Nuclear repulsion energy	47.191044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3455	3334	73.35
2	Σ	1754	1693	36.86
3	Σ	1276	1231	5.18
4	Π	444	429	0.24
4	Π	444	429	0.24
5	Π	258i	249i	43.27
5	Π	258i	249i	43.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.214
C2	0.000	0.000	0.083
N3	0.000	0.000	1.296
H4	0.000	0.000	-2.288

	C1	C2	N3	H4
C1		1.2978	2.5104	1.0736
C2	1.2978		1.2126	2.3713
N3	2.5104	1.2126		3.5840
H4	1.0736	2.3713	3.5840

	hartrees
Energy at 0K	-131.346360
Energy at 298.15K	-131.345808
HF Energy	-131.346360
Nuclear repulsion energy	46.820559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	2964	8.01
2	A'	2111	2037	20.75
3	A'	1096	1058	32.59
4	A'	944	911	44.52
5	A'	453	437	22.45
6	A"	314	303	9.40

Atom	x (Å)	y (Å)
C1	0.089	-1.285
C2	0.000	0.092
N3	-0.241	1.252
H4	1.154	-1.603

	C1	C2	N3	H4
C1		1.3797	2.5586	1.1106
C2	1.3797		1.1852	2.0502
N3	2.5586	1.1852		3.1778
H4	1.1106	2.0502	3.1778

Number	Element	Mulliken
1	C	0.028
2	C	0.034
3	N	-0.137
4	H	0.076

	x	y	z	Total
	0.000	0.000	-3.134	3.134
CHELPG
AIM
ESP

<r²>	36.123
(<r²>)^1/2	6.010

Number	Element	Mulliken
1	C	-0.024
2	C	0.009
3	N	-0.108
4	H	0.123

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/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)