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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	-151.168464
Energy at 298.15K
HF Energy	-151.168464
Nuclear repulsion energy	63.209030

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	2158	2065	0.00	57.16	0.61	0.76
2	Σ_g	930	890	0.00	81.16	0.43	0.61
3	Σ_u	1536	1470	244.39	0.00	0.00	0.00
4	Π_g	355	339	0.00	4.91	0.75	0.86
4	Π_g	355	339	0.00	4.91	0.75	0.86
5	Π_u	148	141	14.76	0.00	0.00	0.00
5	Π_u	148	141	14.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.641
C2	0.000	0.000	-0.641
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961

	C1	C2	C3	C4
C1		1.2823	1.3203	2.6026
C2	1.2823		2.6026	1.3203
C3	1.3203	2.6026		3.9229
C4	2.6026	1.3203	3.9229

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

using model chemistry: B1B95/3-21G

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	-151.139789
Energy at 298.15K
HF Energy	-151.139789
Nuclear repulsion energy	63.135254

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	2069	0.00	49.36	0.42	0.59
2	Σ_g	929	888	0.00	68.43	0.35	0.52
3	Σ_u	1556	1489	324.35	0.00	0.00	0.00
4	Π_g	495	473	0.00	9.98	0.75	0.86
4	Π_g	286	273	0.00	8.72	0.75	0.86
5	Π_u	174	166	3.02	0.00	0.00	0.00
5	Π_u	153	146	21.85	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	1.963
C4	0.000	0.000	-1.963

	C1	C2	C3	C4
C1		1.2865	1.3202	2.6067
C2	1.2865		2.6067	1.3202
C3	1.3202	2.6067		3.9269
C4	2.6067	1.3202	3.9269

Number	Element	Mulliken
1	C	-0.139
2	C	-0.139
3	C	0.139
4	C	0.139

<r²>	66.814
(<r²>)^1/2	8.174

Number	Element	Mulliken
1	C	-0.140
2	C	-0.140
3	C	0.140
4	C	0.140

<r²>	66.897
(<r²>)^1/2	8.179

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

using model chemistry: B1B95/3-21G

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)