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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	-131.292250
Energy at 298.15K	-131.291579
HF Energy	-131.292250
Nuclear repulsion energy	47.475531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3254	29.54
2	A'	1818	1743	38.61
3	A'	1233	1182	8.69
4	A'	489	469	23.47
5	A'	386	370	24.92
6	A"	454	436	1.30

Atom	x (Å)	y (Å)
C1	0.053	-1.219
C2	0.000	0.088
N3	-0.131	1.275
H4	0.603	-2.137

	C1	C2	N3	H4
C1		1.3077	2.5002	1.0706
C2	1.3077		1.1940	2.3053
N3	2.5002	1.1940		3.4899
H4	1.0706	2.3053	3.4899

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/6-311G*

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	-131.291601
Energy at 298.15K
HF Energy	-131.291601
Nuclear repulsion energy	47.538464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3457	3314	57.00
2	Σ	1747	1675	42.08
3	Σ	1276	1223	6.18
4	Π	455	436	0.38
4	Π	455	436	0.38
5	Π	286i	274i	51.62
5	Π	286i	274i	51.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.206
C2	0.000	0.000	0.083
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.271

	C1	C2	N3	H4
C1		1.2892	2.4922	1.0656
C2	1.2892		1.2030	2.3549
N3	2.4922	1.2030		3.5579
H4	1.0656	2.3549	3.5579

	hartrees
Energy at 0K	-131.260587
Energy at 298.15K	-131.260049
HF Energy	-131.260587
Nuclear repulsion energy	47.162220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2967	9.48
2	A'	2126	2038	21.96
3	A'	1098	1053	37.95
4	A'	950	910	47.49
5	A'	461	442	25.26
6	A"	322	309	10.43

Atom	x (Å)	y (Å)
C1	0.069	-1.278
C2	0.000	0.093
N3	-0.218	1.247
H4	1.115	-1.618

	C1	C2	N3	H4
C1		1.3720	2.5410	1.0999
C2	1.3720		1.1749	2.0421
N3	2.5410	1.1749		3.1603
H4	1.0999	2.0421	3.1603

Number	Element	Mulliken
1	C	-0.063
2	C	0.027
3	N	-0.255
4	H	0.291

	x	y	z	Total
	0.000	0.000	-3.288	3.288
CHELPG
AIM
ESP

<r²>	35.868
(<r²>)^1/2	5.989

Number	Element	Mulliken
1	C	-0.139
2	C	0.115
3	N	-0.231
4	H	0.256

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/6-311G*

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)