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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	-152.141881
Energy at 298.15K
HF Energy	-152.141881
Nuclear repulsion energy	63.618083

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	2124	2054	0.00	68.51	0.54	0.70
2	Σ_g	942	911	0.00	98.20	0.32	0.48
3	Σ_u	1597	1544	321.16	0.00	0.00	0.00
4	Π_g	388	376	0.00	17.63	0.75	0.86
4	Π_g	388	376	0.00	17.63	0.75	0.86
5	Π_u	177	171	26.33	0.00	0.00	0.00
5	Π_u	177	171	26.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.948
C4	0.000	0.000	-1.948

	C1	C2	C3	C4
C1		1.2858	1.3047	2.5905
C2	1.2858		2.5905	1.3047
C3	1.3047	2.5905		3.8951
C4	2.5905	1.3047	3.8951

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-152.113442
Energy at 298.15K
HF Energy	-152.113442
Nuclear repulsion energy	63.519768

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	2126	2056	0.00	95.67	0.37	0.54
2	Σ_g	938	907	0.00	86.04	0.25	0.40
3	Σ_u	1602	1549	390.63	0.00	0.00	0.00
4	Π_g	485	469	0.00	0.25	0.75	0.86
4	Π_g	297	288	0.00	18.04	0.75	0.86
5	Π_u	210	203	8.02	0.00	0.00	0.00
5	Π_u	150	145	39.10	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.950
C4	0.000	0.000	-1.950

	C1	C2	C3	C4
C1		1.2895	1.3057	2.5951
C2	1.2895		2.5951	1.3057
C3	1.3057	2.5951		3.9008
C4	2.5951	1.3057	3.9008

Number	Element	Mulliken
1	C	0.514
2	C	0.514
3	C	-0.514
4	C	-0.514

<r²>	66.720
(<r²>)^1/2	8.168

Number	Element	Mulliken
1	C	0.509
2	C	0.509
3	C	-0.509
4	C	-0.509

<r²>	66.890
(<r²>)^1/2	8.179

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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)