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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	-152.096712
Energy at 298.15K
HF Energy	-152.096712
Nuclear repulsion energy	62.860673

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	2030	2025	0.00	62.89	0.71	0.83
2	Σ_g	899	897	0.00	80.84	0.47	0.63
3	Σ_u	1524	1520	273.45	0.00	0.00	0.00
4	Π_g	228	228	0.00	33.18	0.75	0.86
4	Π_g	228	228	0.00	33.18	0.75	0.86
5	Π_u	142	141	26.08	0.00	0.00	0.00
5	Π_u	142	141	26.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.650
C2	0.000	0.000	-0.650
C3	0.000	0.000	1.971
C4	0.000	0.000	-1.971

	C1	C2	C3	C4
C1		1.2993	1.3216	2.6209
C2	1.2993		2.6209	1.3216
C3	1.3216	2.6209		3.9425
C4	2.6209	1.3216	3.9425

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

using model chemistry: BLYP/6-311G*

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	-152.070185
Energy at 298.15K
HF Energy	-152.070185
Nuclear repulsion energy	62.756682

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	2036	2031	0.00	71.66	0.47	0.64
2	Σ_g	895	893	0.00	73.94	0.36	0.53
3	Σ_u	1534	1530	319.61	0.00	0.00	0.00
4	Π_g	449	447	0.00	5.25	0.75	0.86
4	Π_g	146i	146i	0.00	26.51	0.75	0.86
5	Π_u	199	199	7.66	0.00	0.00	0.00
5	Π_u	98	98	39.16	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	1.974
C4	0.000	0.000	-1.974

	C1	C2	C3	C4
C1		1.3031	1.3228	2.6259
C2	1.3031		2.6259	1.3228
C3	1.3228	2.6259		3.9487
C4	2.6259	1.3228	3.9487

Number	Element	Mulliken
1	C	0.072
2	C	0.072
3	C	-0.072
4	C	-0.072

<r²>	67.724
(<r²>)^1/2	8.229

Number	Element	Mulliken
1	C	0.073
2	C	0.073
3	C	-0.073
4	C	-0.073

<r²>	67.906
(<r²>)^1/2	8.241

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

using model chemistry: BLYP/6-311G*

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)