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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-151.929477
Energy at 298.15K
HF Energy	-151.784196
Nuclear repulsion energy	63.119393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2135	2135	0.00	44.51	0.55	0.71
2	Σ_g	942	942	0.00	65.06	0.39	0.56
3	Σ_u	1593	1593	284.80	0.00	0.33	0.50
4	Π_g	381	381	0.00	1.73	0.75	0.86
4	Π_g	381	381	0.00	1.73	0.75	0.86
5	Π_u	181	181	23.03	0.00	0.75	0.86
5	Π_u	181	181	23.03	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
C2	0.000	0.000	-0.648
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963

	C1	C2	C3	C4
C1		1.2958	1.3151	2.6109
C2	1.2958		2.6109	1.3151
C3	1.3151	2.6109		3.9260
C4	2.6109	1.3151	3.9260

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: B2PLYP/6-31G**

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	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	-151.905848
Energy at 298.15K
HF Energy	-151.749142
Nuclear repulsion energy	62.932146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2115	2115	0.00	44.88	0.40	0.57
2	Σ_g	930	930	0.00	63.45	0.33	0.49
3	Σ_u	1599	1599	332.47	0.00	0.33	0.50
4	Π_g	453	453	0.00	7.39	0.75	0.86
4	Π_g	338	338	0.00	4.75	0.75	0.86
5	Π_u	207	207	8.28	0.00	0.00	0.00
5	Π_u	167	167	34.50	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	0.000	-0.651
C3	0.000	0.000	1.969
C4	0.000	0.000	-1.969

	C1	C2	C3	C4
C1		1.3018	1.3177	2.6195
C2	1.3018		2.6195	1.3177
C3	1.3177	2.6195		3.9372
C4	2.6195	1.3177	3.9372

Number	Element	Mulliken
1	C	0.075
2	C	0.075
3	C	-0.075
4	C	-0.075

<r²>	66.908
(<r²>)^1/2	8.180

Number	Element	Mulliken
1	C	0.076
2	C	0.076
3	C	-0.076
4	C	-0.076

<r²>	67.223
(<r²>)^1/2	8.199

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: B2PLYP/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)