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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	-131.394797
Energy at 298.15K	-131.394035
HF Energy	-131.394797
Nuclear repulsion energy	47.092228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3332	44.64
2	A'	1775	1765	24.60
3	A'	1229	1222	2.79
4	A'	450	447	6.47
5	A'	333	331	48.62
6	A"	451	449	1.42

Atom	x (Å)	y (Å)
C1	0.089	-1.218
C2	0.000	0.079
N3	-0.157	1.287
H4	0.564	-2.180

	C1	C2	N3	H4
C1		1.3007	2.5175	1.0727
C2	1.3007		1.2180	2.3285
N3	2.5175	1.2180		3.5411
H4	1.0727	2.3285	3.5411

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/6-31G(2df,p)

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	-131.394534
Energy at 298.15K
HF Energy	-131.394534
Nuclear repulsion energy	47.131936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3402	3383	67.63
2	Σ	1757	1747	24.37
3	Σ	1247	1240	2.03
4	Π	453	451	0.75
4	Π	453	451	0.75
5	Π	242i	241i	45.27
5	Π	242i	241i	45.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.077
N3	0.000	0.000	1.300
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2905	2.5133	1.0688
C2	1.2905		1.2228	2.3593
N3	2.5133	1.2228		3.5821
H4	1.0688	2.3593	3.5821

	hartrees
Energy at 0K	-131.373377
Energy at 298.15K	-131.372825
HF Energy	-131.373377
Nuclear repulsion energy	46.676993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2978	2962	11.74
2	A'	2008	1997	16.20
3	A'	1080	1074	27.02
4	A'	911	906	51.85
5	A'	456	453	19.99
6	A"	324	323	10.29

Atom	x (Å)	y (Å)
C1	0.204	-1.269
C2	0.000	0.089
N3	-0.358	1.230
H4	1.283	-1.527

	C1	C2	N3	H4
C1		1.3734	2.5622	1.1091
C2	1.3734		1.1965	2.0629
N3	2.5622	1.1965		3.2085
H4	1.1091	2.0629	3.2085

Number	Element	Mulliken
1	C	-0.155
2	C	0.283
3	N	-0.341
4	H	0.213

	x	y	z	Total
	0.000	0.000	-3.146	3.146
CHELPG
AIM
ESP

<r²>	36.100
(<r²>)^1/2	6.008

Number	Element	Mulliken
1	C	-0.241
2	C	0.353
3	N	-0.284
4	H	0.173

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/6-31G(2df,p)

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)