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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	-152.069645
Energy at 298.15K
HF Energy	-152.069645
Nuclear repulsion energy	63.684887

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	2162	2069	0.00	64.26	0.56	0.72
2	Σ_g	953	912	0.00	98.30	0.38	0.55
3	Σ_u	1621	1551	330.48	0.00	0.00	0.00
4	Π_g	367	352	0.00	12.33	0.75	0.86
4	Π_g	367	352	0.00	12.33	0.75	0.86
5	Π_u	166	159	22.64	0.00	0.00	0.00
5	Π_u	166	159	22.64	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.642
C2	0.000	0.000	-0.642
C3	0.000	0.000	1.946
C4	0.000	0.000	-1.946

	C1	C2	C3	C4
C1		1.2846	1.3032	2.5878
C2	1.2846		2.5878	1.3032
C3	1.3032	2.5878		3.8910
C4	2.5878	1.3032	3.8910

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

using model chemistry: B1B95/TZVP

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	-152.039447
Energy at 298.15K
HF Energy	-152.039447
Nuclear repulsion energy	63.581908

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	2163	2070	0.00	85.64	0.40	0.57
2	Σ_g	949	908	0.00	82.68	0.31	0.48
3	Σ_u	1625	1555	411.42	0.00	0.00	0.00
4	Π_g	472	451	0.00	1.12	0.75	0.86
4	Π_g	289	276	0.00	15.89	0.75	0.86
5	Π_u	201	192	5.76	0.00	0.00	0.00
5	Π_u	142	136	34.72	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	0.000	-0.644
C3	0.000	0.000	1.948
C4	0.000	0.000	-1.948

	C1	C2	C3	C4
C1		1.2884	1.3043	2.5927
C2	1.2884		2.5927	1.3043
C3	1.3043	2.5927		3.8970
C4	2.5927	1.3043	3.8970

Number	Element	Mulliken
1	C	0.239
2	C	0.239
3	C	-0.239
4	C	-0.239

<r²>	66.384
(<r²>)^1/2	8.148

Number	Element	Mulliken
1	C	0.232
2	C	0.232
3	C	-0.232
4	C	-0.232

<r²>	66.550
(<r²>)^1/2	8.158

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

using model chemistry: B1B95/TZVP

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)