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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	-130.206052
Energy at 298.15K	-130.205555
HF Energy	-129.955090
Nuclear repulsion energy	46.716070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3179	10.10
2	A'	1820	1749	29.23
3	A'	1127	1083	6.67
4	A'	657	631	16.91
5	A'	439	422	5.29
6	A"	493	473	1.25

Atom	x (Å)	y (Å)
C1	-0.144	-1.244
C2	0.000	0.091
N3	0.063	1.297
H4	0.424	-2.160

	C1	C2	N3	H4
C1		1.3422	2.5488	1.0779
C2	1.3422		1.2076	2.2900
N3	2.5488	1.2076		3.4752
H4	1.0779	2.2900	3.4752

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/3-21G*

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	-130.203962
Energy at 298.15K
HF Energy	-129.955932
Nuclear repulsion energy	46.861115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3385	3254	43.08
2	Σ	1642	1578	34.51
3	Σ	1212	1165	2.86
4	Π	517	497	1.09
4	Π	517	497	1.09
5	Π	311i	299i	52.03
5	Π	311i	299i	52.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.223
C2	0.000	0.000	0.082
N3	0.000	0.000	1.306
H4	0.000	0.000	-2.294

	C1	C2	N3	H4
C1		1.3050	2.5298	1.0707
C2	1.3050		1.2248	2.3757
N3	2.5298	1.2248		3.6004
H4	1.0707	2.3757	3.6004

	hartrees
Energy at 0K	-130.164237
Energy at 298.15K	-130.163760
HF Energy	-129.877522
Nuclear repulsion energy	46.275684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2946	2832	26.53
2	A'	2058	1978	40.41
3	A'	1084	1042	76.38
4	A'	887	852	2.46
5	A'	444	427	18.79
6	A"	415	399	6.44

Atom	x (Å)	y (Å)
C1	0.015	-1.310
C2	0.000	0.101
N3	-0.164	1.279
H4	1.058	-1.697

	C1	C2	N3	H4
C1		1.4112	2.5954	1.1124
C2	1.4112		1.1895	2.0858
N3	2.5954	1.1895		3.2168
H4	1.1124	2.0858	3.2168

Number	Element	Mulliken
1	C	0.017
2	C	0.086
3	N	-0.417
4	H	0.313

	x	y	z	Total
	0.000	0.000	-3.044	3.044
CHELPG
AIM
ESP

<r²>	36.814
(<r²>)^1/2	6.067

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD/3-21G*

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)