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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	-151.897042
Energy at 298.15K
HF Energy	-151.897042
Nuclear repulsion energy	62.565657

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	2056	2028	0.00	51.31	0.71	0.83
2	Σ_g	908	895	0.00	74.80	0.47	0.64
3	Σ_u	1535	1513	262.78	0.00	0.00	0.00
4	Π_g	214	211	0.00	36.90	0.75	0.86
4	Π_g	214	211	0.00	36.90	0.75	0.86
5	Π_u	144	142	26.48	0.00	0.00	0.00
5	Π_u	144	142	26.48	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.652
C2	0.000	0.000	-0.652
C3	0.000	0.000	1.981
C4	0.000	0.000	-1.981

	C1	C2	C3	C4
C1		1.3039	1.3288	2.6327
C2	1.3039		2.6327	1.3288
C3	1.3288	2.6327		3.9614
C4	2.6327	1.3288	3.9614

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

using model chemistry: PBEPBE/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	-151.866749
Energy at 298.15K
HF Energy	-151.866749
Nuclear repulsion energy	62.459228

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	2061	2033	0.00	57.79	0.45	0.62
2	Σ_g	903	891	0.00	67.95	0.35	0.52
3	Σ_u	1550	1529	319.12	0.00	0.00	0.00
4	Π_g	480	474	0.00	6.72	0.75	0.86
4	Π_g	203i	200i	0.00	23.50	0.75	0.86
5	Π_u	202	200	8.58	0.00	0.00	0.00
5	Π_u	105	104	36.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
C2	0.000	0.000	-0.654
C3	0.000	0.000	1.984
C4	0.000	0.000	-1.984

	C1	C2	C3	C4
C1		1.3087	1.3295	2.6382
C2	1.3087		2.6382	1.3295
C3	1.3295	2.6382		3.9676
C4	2.6382	1.3295	3.9676

Number	Element	Mulliken
1	C	0.129
2	C	0.129
3	C	-0.129
4	C	-0.129

<r²>	67.724
(<r²>)^1/2	8.229

Number	Element	Mulliken
1	C	0.130
2	C	0.130
3	C	-0.130
4	C	-0.130

<r²>	67.895
(<r²>)^1/2	8.240

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

using model chemistry: PBEPBE/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)