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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	-131.363430
Energy at 298.15K	-131.362728
HF Energy	-131.363430
Nuclear repulsion energy	47.361551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3255	36.35
2	A'	1815	1723	32.98
3	A'	1255	1192	7.64
4	A'	472	448	22.18
5	A'	378	359	30.85
6	A"	451	428	1.95

Atom	x (Å)	y (Å)
C1	0.085	-1.218
C2	0.000	0.085
N3	-0.164	1.275
H4	0.640	-2.133

	C1	C2	N3	H4
C1		1.3057	2.5054	1.0704
C2	1.3057		1.2013	2.3084
N3	2.5054	1.2013		3.5015
H4	1.0704	2.3084	3.5015

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-31G*

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	-131.362901
Energy at 298.15K
HF Energy	-131.362901
Nuclear repulsion energy	47.415453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3484	3308	65.05
2	Σ	1749	1661	37.10
3	Σ	1297	1231	5.21
4	Π	453	430	0.90
4	Π	453	430	0.90
5	Π	268i	254i	52.52
5	Π	268i	254i	52.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.080
N3	0.000	0.000	1.291
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.2880	2.4984	1.0660
C2	1.2880		1.2104	2.3540
N3	2.4984	1.2104		3.5644
H4	1.0660	2.3540	3.5644

	hartrees
Energy at 0K	-131.335951
Energy at 298.15K	-131.335385
HF Energy	-131.335951
Nuclear repulsion energy	47.025785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2944	13.01
2	A'	2138	2030	18.68
3	A'	1106	1050	38.06
4	A'	943	896	47.96
5	A'	444	421	22.88
6	A"	319	303	10.25

Atom	x (Å)	y (Å)
C1	0.117	-1.277
C2	0.000	0.092
N3	-0.267	1.242
H4	1.173	-1.583

	C1	C2	N3	H4
C1		1.3740	2.5479	1.0994
C2	1.3740		1.1804	2.0447
N3	2.5479	1.1804		3.1707
H4	1.0994	2.0447	3.1707

Number	Element	Mulliken
1	C	-0.105
2	C	0.299
3	N	-0.456
4	H	0.262

	x	y	z	Total
	0.000	0.000	-3.276	3.276
CHELPG
AIM
ESP

<r²>	35.770
(<r²>)^1/2	5.981

Number	Element	Mulliken
1	C	-0.118
2	C	0.305
3	N	-0.394
4	H	0.206

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-31G*

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)