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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	-152.019190
Energy at 298.15K
HF Energy	-152.019190
Nuclear repulsion energy	63.321541

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	2189	2076	0.00	55.69	0.50	0.67
2	Σ_g	959	910	0.00	91.63	0.38	0.55
3	Σ_u	1632	1548	275.61	0.00	0.00	0.00
4	Π_g	416	395	0.00	1.62	0.75	0.86
4	Π_g	416	395	0.00	1.62	0.75	0.86
5	Π_u	192	182	21.63	0.00	0.00	0.00
5	Π_u	192	182	21.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.646
C2	0.000	0.000	-0.646
C3	0.000	0.000	1.957
C4	0.000	0.000	-1.957

	C1	C2	C3	C4
C1		1.2918	1.3108	2.6026
C2	1.2918		2.6026	1.3108
C3	1.3108	2.6026		3.9134
C4	2.6026	1.3108	3.9134

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

using model chemistry: wB97X-D/6-31G*

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	-151.988575
Energy at 298.15K
HF Energy	-151.988575
Nuclear repulsion energy	63.236233

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	2192	2080	0.00	53.34	0.39	0.56
2	Σ_g	958	908	0.00	71.85	0.33	0.49
3	Σ_u	1635	1551	394.19	0.00	0.00	0.00
4	Π_g	483	458	0.00	9.72	0.75	0.86
4	Π_g	367	348	0.00	5.85	0.75	0.86
5	Π_u	204	193	7.07	0.00	0.00	0.00
5	Π_u	189	179	30.48	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	1.959
C4	0.000	0.000	-1.959

	C1	C2	C3	C4
C1		1.2955	1.3114	2.6069
C2	1.2955		2.6069	1.3114
C3	1.3114	2.6069		3.9183
C4	2.6069	1.3114	3.9183

Number	Element	Mulliken
1	C	0.102
2	C	0.102
3	C	-0.102
4	C	-0.102

<r²>	66.468
(<r²>)^1/2	8.153

Number	Element	Mulliken
1	C	0.091
2	C	0.091
3	C	-0.091
4	C	-0.091

<r²>	66.563
(<r²>)^1/2	8.159

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

using model chemistry: wB97X-D/6-31G*

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)