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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	-130.882378
Energy at 298.15K	-130.881693
HF Energy	-130.630562
Nuclear repulsion energy	46.289549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3195	8.40
2	A'	1776	1711	24.35
3	A'	1128	1087	6.56
4	A'	676	651	22.24
5	A'	360	347	2.23
6	A"	359	346	0.14

Atom	x (Å)	y (Å)
C1	0.193	-1.246
C2	0.000	0.092
N3	-0.303	1.276
H4	0.962	-2.007

	C1	C2	N3	H4
C1		1.3525	2.5703	1.0820
C2	1.3525		1.2215	2.3095
N3	2.5703	1.2215		3.5182
H4	1.0820	2.3095	3.5182

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/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	-130.878995
Energy at 298.15K
HF Energy	-130.630003
Nuclear repulsion energy	46.422961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3382	3259	43.36
2	Σ	1609	1550	29.64
3	Σ	1200	1156	2.55
4	Π	333	321	0.98
4	Π	333	321	0.98
5	Π	584i	563i	55.24
5	Π	584i	563i	55.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.235
C2	0.000	0.000	0.081
N3	0.000	0.000	1.319
H4	0.000	0.000	-2.312

	C1	C2	N3	H4
C1		1.3166	2.5544	1.0763
C2	1.3166		1.2378	2.3930
N3	2.5544	1.2378		3.6307
H4	1.0763	2.3930	3.6307

	hartrees
Energy at 0K	-130.840150
Energy at 298.15K	-130.839466
HF Energy	-130.549068
Nuclear repulsion energy	45.908360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2966	2858	35.80
2	A'	2005	1932	29.80
3	A'	1043	1005	77.53
4	A'	906	873	6.82
5	A'	374	360	14.41
6	A"	287	276	1.11

Atom	x (Å)	y (Å)
C1	0.422	-1.246
C2	0.000	0.110
N3	-0.580	1.163
H4	1.533	-1.330

	C1	C2	N3	H4
C1		1.4197	2.6090	1.1150
C2	1.4197		1.2026	2.1036
N3	2.6090	1.2026		3.2688
H4	1.1150	2.1036	3.2688

Number	Element	Mulliken
1	C	-0.036
2	C	-0.077
3	N	-0.190
4	H	0.303

	x	y	z	Total
	0.000	0.000	-3.351	3.351
CHELPG
AIM
ESP

<r²>	37.406
(<r²>)^1/2	6.116

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/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)