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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	-131.023350
Energy at 298.15K	-131.022869
HF Energy	-130.679204
Nuclear repulsion energy	47.394129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3187	18.43
2	A'	1985	1863	30.79
3	A'	1145	1075	31.50
4	A'	738	693	16.31
5	A'	425	399	3.55
6	A"	483	454	4.82

Atom	x (Å)	y (Å)
C1	-0.099	-1.241
C2	0.000	0.107
N3	0.009	1.274
H4	0.535	-2.110

	C1	C2	N3	H4
C1		1.3519	2.5174	1.0756
C2	1.3519		1.1668	2.2803
N3	2.5174	1.1668		3.4240
H4	1.0756	2.2803	3.4240

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/6-31G*

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	-131.019907
Energy at 298.15K
HF Energy	-130.677611
Nuclear repulsion energy	47.565924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3506	3290	70.27
2	Σ	1585	1487	62.85
3	Σ	1276	1198	40.57
4	Π	473	444	0.26
4	Π	473	444	0.26
5	Π	500i	470i	59.02
5	Π	500i	470i	59.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.089
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.275

	C1	C2	N3	H4
C1		1.2972	2.4920	1.0669
C2	1.2972		1.1948	2.3641
N3	2.4920	1.1948		3.5589
H4	1.0669	2.3641	3.5589

	hartrees
Energy at 0K	-131.005336
Energy at 298.15K	-131.004738
HF Energy	-130.616321
Nuclear repulsion energy	46.733829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2904	19.65
2	A'	2266	2127	21.48
3	A'	1077	1011	81.93
4	A'	995	934	1.79
5	A'	407	382	18.37
6	A"	314	295	9.25

Atom	x (Å)	y (Å)
C1	0.067	-1.302
C2	0.000	0.103
N3	-0.218	1.256
H4	1.129	-1.597

	C1	C2	N3	H4
C1		1.4059	2.5733	1.1028
C2	1.4059		1.1736	2.0404
N3	2.5733	1.1736		3.1549
H4	1.1028	2.0404	3.1549

Number	Element	Mulliken
1	C	-0.139
2	C	0.236
3	N	-0.397
4	H	0.300

<r²>	35.883
(<r²>)^1/2	5.990

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/6-31G*

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)