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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	-151.906528
Energy at 298.15K
HF Energy	-151.906528
Nuclear repulsion energy	62.758712

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	2057	2036	0.00	48.83	0.67	0.80
2	Σ_g	905	896	0.00	74.18	0.43	0.60
3	Σ_u	1532	1516	273.43	0.00	0.00	0.00
4	Π_g	201	199	0.00	36.00	0.75	0.86
4	Π_g	201	199	0.00	36.00	0.75	0.86
5	Π_u	144	143	27.79	0.00	0.00	0.00
5	Π_u	144	143	27.79	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	1.975
C4	0.000	0.000	-1.975

	C1	C2	C3	C4
C1		1.2992	1.3251	2.6243
C2	1.2992		2.6243	1.3251
C3	1.3251	2.6243		3.9494
C4	2.6243	1.3251	3.9494

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-151.876060
Energy at 298.15K
HF Energy	-151.876060
Nuclear repulsion energy	62.664171

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	2063	2042	0.00	58.30	0.44	0.61
2	Σ_g	901	891	0.00	68.00	0.34	0.50
3	Σ_u	1549	1533	330.61	0.00	0.00	0.00
4	Π_g	459	455	0.00	3.32	0.75	0.86
4	Π_g	227i	225i	0.00	29.85	0.75	0.86
5	Π_u	206	203	9.68	0.00	0.00	0.00
5	Π_u	89	88	39.32	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	1.977
C4	0.000	0.000	-1.977

	C1	C2	C3	C4
C1		1.3038	1.3255	2.6293
C2	1.3038		2.6293	1.3255
C3	1.3255	2.6293		3.9548
C4	2.6293	1.3255	3.9548

Number	Element	Mulliken
1	C	0.175
2	C	0.175
3	C	-0.175
4	C	-0.175

<r²>	67.470
(<r²>)^1/2	8.214

Number	Element	Mulliken
1	C	0.176
2	C	0.176
3	C	-0.176
4	C	-0.176

<r²>	67.627
(<r²>)^1/2	8.224

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

using model chemistry: PBEPBE/6-31G(2df,p)

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)