CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-158.532369
Energy at 298.15K	-158.542982
HF Energy	-158.532369
Nuclear repulsion energy	130.619985

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVQZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	120	0.01
A_u	216	209	0.00
B_g	254	246	0.00
B_u	258	250	0.02
A_g	424	411	0.00
A_u	738	715	3.45
B_g	815	790	0.00
A_g	839	813	0.00
A_u	966	936	0.81
B_u	980	950	5.20
B_u	1015	983	0.16
A_g	1062	1029	0.00
A_g	1170	1133	0.00
B_g	1213	1175	0.00
A_u	1293	1253	0.18
B_u	1329	1288	2.74
B_g	1336	1294	0.00
A_g	1395	1351	0.00
A_g	1414	1370	0.00
B_u	1415	1371	4.71
A_g	1489	1443	0.00
B_u	1493	1446	2.20
B_g	1499	1452	0.00
A_u	1501	1454	13.73
A_g	1506	1459	0.00
B_u	1515	1467	8.00
A_g	3000	2906	0.00
B_u	3009	2915	41.99
B_g	3017	2923	0.00
B_u	3019	2925	86.21
A_g	3019	2925	0.00
A_u	3040	2945	19.54
B_g	3075	2979	0.00
A_u	3079	2983	115.41
A_g	3082	2985	0.00
B_u	3082	2986	80.55

Unscaled Zero Point Vibrational Energy (zpe) 28839.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 27939.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVQZ

A	B	C
0.78763	0.12075	0.11344

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.639	0.000
C2	0.420	-0.639	0.000
C3	0.420	1.915	0.000
C4	-0.420	-1.915	0.000
H5	-1.078	0.635	0.874
H6	-1.078	0.635	-0.874
H7	1.078	-0.635	0.874
H8	1.078	-0.635	-0.874
H9	-0.207	2.807	0.000
H10	1.064	1.962	0.880
H11	1.064	1.962	-0.880
H12	0.207	-2.807	0.000
H13	-1.064	-1.962	0.880
H14	-1.064	-1.962	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5292	1.5278	2.5535	1.0937	1.0937	2.1517	2.1517	2.1782	2.1742	2.1742	3.5020	2.8201	2.8201
C2	1.5292		2.5535	1.5278	2.1517	2.1517	1.0937	1.0937	3.5020	2.8201	2.8201	2.1782	2.1742	2.1742
C3	1.5278	2.5535		3.9206	2.1555	2.1555	2.7742	2.7742	1.0903	1.0914	1.0914	4.7260	4.2432	4.2432
C4	2.5535	1.5278	3.9206		2.7742	2.7742	2.1555	2.1555	4.7260	4.2432	4.2432	1.0903	1.0914	1.0914
H5	1.0937	2.1517	2.1555	2.7742		1.7475	2.5021	3.0519	2.4976	2.5194	3.0699	3.7760	2.5969	3.1337
H6	1.0937	2.1517	2.1555	2.7742	1.7475		3.0519	2.5021	2.4976	3.0699	2.5194	3.7760	3.1337	2.5969
H7	2.1517	1.0937	2.7742	2.1555	2.5021	3.0519		1.7475	3.7760	2.5969	3.1337	2.4976	2.5194	3.0699
H8	2.1517	1.0937	2.7742	2.1555	3.0519	2.5021	1.7475		3.7760	3.1337	2.5969	2.4976	3.0699	2.5194
H9	2.1782	3.5020	1.0903	4.7260	2.4976	2.4976	3.7760	3.7760		1.7615	1.7615	5.6283	4.9241	4.9241
H10	2.1742	2.8201	1.0914	4.2432	2.5194	3.0699	2.5969	3.1337	1.7615		1.7606	4.9241	4.4634	4.7981
H11	2.1742	2.8201	1.0914	4.2432	3.0699	2.5194	3.1337	2.5969	1.7615	1.7606		4.9241	4.7981	4.4634
H12	3.5020	2.1782	4.7260	1.0903	3.7760	3.7760	2.4976	2.4976	5.6283	4.9241	4.9241		1.7615	1.7615
H13	2.8201	2.1742	4.2432	1.0914	2.5969	3.1337	2.5194	3.0699	4.9241	4.4634	4.7981	1.7615		1.7606
H14	2.8201	2.1742	4.2432	1.0914	3.1337	2.5969	3.0699	2.5194	4.9241	4.7981	4.4634	1.7615	1.7606

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.297	C1	C2	H7	109.117
C1	C2	H8	109.117	C1	C3	H9	111.507
C1	C3	H11	111.124	C1	C3	H12	30.785
C2	C1	C3	113.297	C2	C1	H5	109.117
C2	C1	H6	109.117	C2	C4	H10	17.190
C2	C4	H13	111.124	C2	C4	H14	111.124
C3	C1	H5	109.503	C3	C1	H6	109.503
C4	C2	H7	109.503	C4	C2	H8	109.503
H5	C1	H6	106.047	H7	C2	H8	106.047
H9	C3	H11	107.684	H9	C3	H12	142.292
H10	C4	H13	94.493	H10	C4	H14	114.394
H11	C3	H12	94.003	H13	C4	H14	107.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.265
4	C	-0.265
5	H	0.075
6	H	0.075
7	H	0.075
8	H	0.075
9	H	0.089
10	H	0.077
11	H	0.077
12	H	0.089
13	H	0.077
14	H	0.077

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.036	-0.453	0.000
y	-0.453	-29.470	0.000
z	0.000	0.000	-28.208

Traceless
	x	y	z
x	-0.197	-0.453	0.000
y	-0.453	-0.848	0.000
z	0.000	0.000	1.045

Polar
3z²-r²	2.090
x²-y²	0.434
xy	-0.453
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.461	0.317	0.000
y	0.317	8.961	0.000
z	0.000	0.000	7.023

<r²> (average value of r²) Å²

<r²>	119.356
(<r²>)^1/2	10.925

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-158.530961
Energy at 298.15K	-158.541633
Nuclear repulsion energy	132.327758

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	2996	42.55
2	A	3078	2982	1.47
3	A	3035	2941	26.47
4	A	3023	2929	32.38
5	A	3002	2909	13.66
6	A	1512	1465	0.84
7	A	1507	1460	5.47
8	A	1489	1443	0.00
9	A	1418	1373	2.98
10	A	1376	1333	0.71
11	A	1315	1274	0.25
12	A	1197	1160	0.09
13	A	1083	1050	0.15
14	A	993	962	0.38
15	A	834	808	0.09
16	A	792	768	1.51
17	A	322	312	0.03
18	A	260	252	0.01
19	A	112	108	0.00
20	B	3086	2990	49.84
21	B	3080	2984	87.59
22	B	3037	2943	35.69
23	B	3021	2927	24.23
24	B	3005	2911	28.98
25	B	1508	1461	10.59
26	B	1499	1452	7.94
27	B	1487	1441	0.30
28	B	1415	1371	6.24
29	B	1379	1336	2.32
30	B	1292	1252	0.32
31	B	1156	1120	1.99
32	B	973	943	1.52
33	B	962	932	2.35
34	B	753	729	3.55
35	B	432	418	0.30
36	B	212	206	0.03

Unscaled Zero Point Vibrational Energy (zpe) 28868.9 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 27968.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVQZ

A	B	C
0.44810	0.15650	0.13424

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.253	0.723	0.616
C2	-0.253	-0.723	0.616
C3	-0.253	1.571	-0.551
C4	0.253	-1.571	-0.551
H5	-0.045	1.198	1.554
H6	1.347	0.719	0.615
H7	0.045	-1.198	1.554
H8	-1.347	-0.719	0.615
H9	0.103	2.598	-0.474
H10	-0.103	-2.598	-0.474
H11	0.082	1.181	-1.513
H12	-1.345	1.601	-0.569
H13	-0.082	-1.181	-1.513
H14	1.345	-1.601	-0.569

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5330	1.5290	2.5742	1.0926	1.0940	2.1484	2.1547	2.1738	3.5140	2.1845	2.1742	2.8764	2.8278
C2	1.5330		2.5742	1.5290	2.1484	2.1547	1.0926	1.0940	3.5140	2.1738	2.8764	2.8278	2.1845	2.1742
C3	1.5290	2.5742		3.1820	2.1478	2.1557	3.4913	2.7927	1.0903	4.1722	1.0900	1.0918	2.9203	3.5512
C4	2.5742	1.5290	3.1820		3.4913	2.7927	2.1478	2.1557	4.1722	1.0903	2.9203	3.5512	1.0900	1.0918
H5	1.0926	2.1484	2.1478	3.4913		1.7468	2.3987	2.5007	2.4684	4.3046	3.0692	2.5210	3.8819	3.7779
H6	1.0940	2.1547	2.1557	2.7927	1.7468		2.5007	3.0544	2.5027	3.7807	2.5183	3.0699	3.1906	2.6041
H7	2.1484	1.0926	3.4913	2.1478	2.3987	2.5007		1.7468	4.3046	2.4684	3.8819	3.7779	3.0692	2.5210
H8	2.1547	1.0940	2.7927	2.1557	2.5007	3.0544	1.7468		3.7807	2.5027	3.1906	2.6041	2.5183	3.0699
H9	2.1738	3.5140	1.0903	4.1722	2.4684	2.5027	4.3046	3.7807		5.2003	1.7568	1.7609	3.9241	4.3793
H10	3.5140	2.1738	4.1722	1.0903	4.3046	3.7807	2.4684	2.5027	5.2003		3.9241	4.3793	1.7568	1.7609
H11	2.1845	2.8764	1.0900	2.9203	3.0692	2.5183	3.8819	3.1906	1.7568	3.9241		1.7609	2.3686	3.1978
H12	2.1742	2.8278	1.0918	3.5512	2.5210	3.0699	3.7779	2.6041	1.7609	4.3793	1.7609		3.1978	4.1808
H13	2.8764	2.1845	2.9203	1.0900	3.8819	3.1906	3.0692	2.5183	3.9241	1.7568	2.3686	3.1978		1.7609
H14	2.8278	2.1742	3.5512	1.0918	3.7779	2.6041	2.5210	3.0699	4.3793	1.7609	3.1978	4.1808	1.7609

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.426	C1	C2	H7	108.663
C1	C2	H8	109.066	C1	C3	H9	111.076
C1	C3	H11	111.952	C1	C3	H12	111.017
C2	C1	C3	114.426	C2	C1	H5	108.663
C2	C1	H6	109.066	C2	C4	H10	111.076
C2	C4	H13	111.952	C2	C4	H14	111.017
C3	C1	H5	108.887	C3	C1	H6	109.422
C4	C2	H7	108.887	C4	C2	H8	109.422
H5	C1	H6	106.042	H7	C2	H8	106.042
H9	C3	H11	107.364	H9	C3	H12	107.602
H10	C4	H13	107.364	H10	C4	H14	107.602
H11	C3	H12	107.624	H13	C4	H14	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.135
3	C	-0.267
4	C	-0.267
5	H	0.087
6	H	0.071
7	H	0.087
8	H	0.071
9	H	0.091
10	H	0.091
11	H	0.079
12	H	0.074
13	H	0.079
14	H	0.074

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.103	0.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.542	0.090	0.000
y	0.090	-29.032	0.000
z	0.000	0.000	-28.938

Traceless
	x	y	z
x	0.443	0.090	0.000
y	0.090	-0.292	0.000
z	0.000	0.000	-0.151

Polar
3z²-r²	-0.303
x²-y²	0.490
xy	0.090
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.170	-0.093	0.000
y	-0.093	8.496	0.000
z	0.000	0.000	7.549

<r²> (average value of r²) Å²

<r²>	107.507
(<r²>)^1/2	10.369

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)