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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	-152.112766
Energy at 298.15K
HF Energy	-152.112766
Nuclear repulsion energy	63.049726

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	2033	2027	0.00	63.90	0.69	0.82
2	Σ_g	903	900	0.00	82.77	0.45	0.62
3	Σ_u	1529	1524	297.74	0.00	0.00	0.00
4	Π_g	273	272	0.00	36.50	0.75	0.86
4	Π_g	273	272	0.00	36.50	0.75	0.86
5	Π_u	151	151	29.18	0.00	0.00	0.00
5	Π_u	151	151	29.18	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	1.965
C4	0.000	0.000	-1.965

	C1	C2	C3	C4
C1		1.2964	1.3171	2.6134
C2	1.2964		2.6134	1.3171
C3	1.3171	2.6134		3.9305
C4	2.6134	1.3171	3.9305

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

using model chemistry: BLYP/cc-pVTZ

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	-152.086276
Energy at 298.15K
HF Energy	-152.086276
Nuclear repulsion energy	62.949386

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	2038	2032	0.00	80.46	0.44	0.61
2	Σ_g	899	896	0.00	76.02	0.35	0.52
3	Σ_u	1539	1534	340.80	0.00	0.00	0.00
4	Π_g	466	465	0.00	4.27	0.75	0.86
4	Π_g	42i	42i	0.00	30.47	0.75	0.86
5	Π_u	204	204	8.95	0.00	0.00	0.00
5	Π_u	108	108	43.74	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	1.968
C4	0.000	0.000	-1.968

	C1	C2	C3	C4
C1		1.3001	1.3182	2.6182
C2	1.3001		2.6182	1.3182
C3	1.3182	2.6182		3.9364
C4	2.6182	1.3182	3.9364

Number	Element	Mulliken
1	C	-0.032
2	C	-0.032
3	C	0.032
4	C	0.032

<r²>	67.584
(<r²>)^1/2	8.221

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	0.027
4	C	0.027

<r²>	67.768
(<r²>)^1/2	8.232

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

using model chemistry: BLYP/cc-pVTZ

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)