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/aug-cc-pVQZ

	hartrees
Energy at 0K	-158.532895
Energy at 298.15K	-158.543508
HF Energy	-158.532895
Nuclear repulsion energy	130.612205

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/aug-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	716	3.30
B_g	815	790	0.00
A_g	839	813	0.00
A_u	966	936	0.75
B_u	980	950	5.02
B_u	1015	983	0.13
A_g	1062	1029	0.00
A_g	1169	1133	0.00
B_g	1212	1175	0.00
A_u	1293	1253	0.20
B_u	1329	1288	2.88
B_g	1336	1294	0.00
A_g	1394	1351	0.00
A_g	1414	1370	0.00
B_u	1415	1371	4.50
A_g	1489	1443	0.00
B_u	1493	1447	2.24
B_g	1499	1453	0.00
A_u	1501	1454	13.87
A_g	1506	1459	0.00
B_u	1515	1468	8.23
A_g	2999	2906	0.00
B_u	3008	2914	42.50
B_g	3016	2922	0.00
B_u	3019	2925	86.25
A_g	3019	2925	0.00
A_u	3039	2945	19.72
B_g	3075	2979	0.00
A_u	3079	2983	114.14
A_g	3081	2985	0.00
B_u	3082	2986	79.97

Unscaled Zero Point Vibrational Energy (zpe) 28837.3 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 27940.5 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/aug-cc-pVQZ

A	B	C
0.78755	0.12073	0.11342

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

Geometric Data calculated at B3LYP/aug-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		1.5293	1.5279	2.5537	1.0938	1.0938	2.1519	2.1519	2.1782	2.1743	2.1743	3.5022	2.8203	2.8203
C2	1.5293		2.5537	1.5279	2.1519	2.1519	1.0938	1.0938	3.5022	2.8203	2.8203	2.1782	2.1743	2.1743
C3	1.5279	2.5537		3.9208	2.1556	2.1556	2.7744	2.7744	1.0904	1.0914	1.0914	4.7263	4.2436	4.2436
C4	2.5537	1.5279	3.9208		2.7744	2.7744	2.1556	2.1556	4.7263	4.2436	4.2436	1.0904	1.0914	1.0914
H5	1.0938	2.1519	2.1556	2.7744		1.7476	2.5022	3.0521	2.4977	2.5195	3.0700	3.7762	2.5971	3.1340
H6	1.0938	2.1519	2.1556	2.7744	1.7476		3.0521	2.5022	2.4977	3.0700	2.5195	3.7762	3.1340	2.5971
H7	2.1519	1.0938	2.7744	2.1556	2.5022	3.0521		1.7476	3.7762	2.5971	3.1340	2.4977	2.5195	3.0700
H8	2.1519	1.0938	2.7744	2.1556	3.0521	2.5022	1.7476		3.7762	3.1340	2.5971	2.4977	3.0700	2.5195
H9	2.1782	3.5022	1.0904	4.7263	2.4977	2.4977	3.7762	3.7762		1.7616	1.7616	5.6286	4.9244	4.9244
H10	2.1743	2.8203	1.0914	4.2436	2.5195	3.0700	2.5971	3.1340	1.7616		1.7607	4.9244	4.4637	4.7984
H11	2.1743	2.8203	1.0914	4.2436	3.0700	2.5195	3.1340	2.5971	1.7616	1.7607		4.9244	4.7984	4.4637
H12	3.5022	2.1782	4.7263	1.0904	3.7762	3.7762	2.4977	2.4977	5.6286	4.9244	4.9244		1.7616	1.7616
H13	2.8203	2.1743	4.2436	1.0914	2.5971	3.1340	2.5195	3.0700	4.9244	4.4637	4.7984	1.7616		1.7607
H14	2.8203	2.1743	4.2436	1.0914	3.1340	2.5971	3.0700	2.5195	4.9244	4.7984	4.4637	1.7616	1.7607

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.298	C1	C2	H7	109.117
C1	C2	H8	109.117	C1	C3	H9	111.503
C1	C3	H11	111.125	C1	C3	H12	30.786
C2	C1	C3	113.298	C2	C1	H5	109.117
C2	C1	H6	109.117	C2	C4	H10	17.191
C2	C4	H13	111.125	C2	C4	H14	111.125
C3	C1	H5	109.502	C3	C1	H6	109.502
C4	C2	H7	109.502	C4	C2	H8	109.502
H5	C1	H6	106.048	H7	C2	H8	106.048
H9	C3	H11	107.683	H9	C3	H12	142.289
H10	C4	H13	94.493	H10	C4	H14	114.395
H11	C3	H12	94.005	H13	C4	H14	107.536

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.352
2	C	-0.352
3	C	-0.891
4	C	-0.891
5	H	0.256
6	H	0.256
7	H	0.256
8	H	0.256
9	H	0.251
10	H	0.240
11	H	0.240
12	H	0.251
13	H	0.240
14	H	0.240

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	-29.067	-0.461	0.000
y	-0.461	-29.499	0.000
z	0.000	0.000	-28.223

Traceless
	x	y	z
x	-0.207	-0.461	0.000
y	-0.461	-0.854	0.000
z	0.000	0.000	1.060

Polar
3z²-r²	2.121
x²-y²	0.431
xy	-0.461
xz	0.000
yz	0.000

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

	x	y	z
x	7.642	0.342	0.000
y	0.342	9.122	0.000
z	0.000	0.000	7.140

<r²> (average value of r²) Å²

<r²>	119.385
(<r²>)^1/2	10.926

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-158.531486
Energy at 298.15K	-158.542158
Nuclear repulsion energy	132.319810

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	2996	42.05
2	A	3078	2982	1.43
3	A	3035	2940	26.10
4	A	3023	2929	33.10
5	A	3002	2908	13.47
6	A	1513	1466	0.80
7	A	1507	1460	5.58
8	A	1489	1443	0.00
9	A	1418	1374	2.88
10	A	1376	1333	0.74
11	A	1315	1274	0.24
12	A	1197	1160	0.10
13	A	1083	1050	0.15
14	A	993	962	0.38
15	A	834	808	0.09
16	A	792	768	1.45
17	A	322	312	0.03
18	A	260	252	0.01
19	A	112	108	0.00
20	B	3086	2990	49.26
21	B	3079	2983	86.95
22	B	3037	2942	36.34
23	B	3021	2927	24.20
24	B	3004	2911	29.05
25	B	1508	1461	10.68
26	B	1499	1453	8.04
27	B	1488	1441	0.28
28	B	1415	1371	6.16
29	B	1379	1336	2.45
30	B	1292	1252	0.33
31	B	1156	1120	1.91
32	B	973	943	1.43
33	B	962	932	2.32
34	B	753	729	3.40
35	B	432	418	0.28
36	B	212	206	0.03

Unscaled Zero Point Vibrational Energy (zpe) 28866.2 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 27968.4 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/aug-cc-pVQZ

A	B	C
0.44806	0.15648	0.13422

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

Geometric Data calculated at B3LYP/aug-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	0.104	2.598	-0.474
H10	-0.104	-2.598	-0.474
H11	0.081	1.182	-1.513
H12	-1.345	1.601	-0.569
H13	-0.081	-1.182	-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		1.5331	1.5291	2.5743	1.0927	1.0941	2.1486	2.1548	2.1739	3.5142	2.1846	2.1743	2.8765	2.8280
C2	1.5331		2.5743	1.5291	2.1486	2.1548	1.0927	1.0941	3.5142	2.1739	2.8765	2.8280	2.1846	2.1743
C3	1.5291	2.5743		3.1823	2.1480	2.1559	3.4915	2.7928	1.0904	4.1725	1.0900	1.0918	2.9206	3.5516
C4	2.5743	1.5291	3.1823		3.4915	2.7928	2.1480	2.1559	4.1725	1.0904	2.9206	3.5516	1.0900	1.0918
H5	1.0927	2.1486	2.1480	3.4915		1.7469	2.3987	2.5009	2.4686	4.3048	3.0694	2.5210	3.8821	3.7781
H6	1.0941	2.1548	2.1559	2.7928	1.7469		2.5009	3.0545	2.5028	3.7808	2.5185	3.0701	3.1906	2.6043
H7	2.1486	1.0927	3.4915	2.1480	2.3987	2.5009		1.7469	4.3048	2.4686	3.8821	3.7781	3.0694	2.5210
H8	2.1548	1.0941	2.7928	2.1559	2.5009	3.0545	1.7469		3.7808	2.5028	3.1906	2.6043	2.5185	3.0701
H9	2.1739	3.5142	1.0904	4.1725	2.4686	2.5028	4.3048	3.7808		5.2006	1.7568	1.7610	3.9243	4.3797
H10	3.5142	2.1739	4.1725	1.0904	4.3048	3.7808	2.4686	2.5028	5.2006		3.9243	4.3797	1.7568	1.7610
H11	2.1846	2.8765	1.0900	2.9206	3.0694	2.5185	3.8821	3.1906	1.7568	3.9243		1.7610	2.3688	3.1983
H12	2.1743	2.8280	1.0918	3.5516	2.5210	3.0701	3.7781	2.6043	1.7610	4.3797	1.7610		3.1983	4.1814
H13	2.8765	2.1846	2.9206	1.0900	3.8821	3.1906	3.0694	2.5185	3.9243	1.7568	2.3688	3.1983		1.7610
H14	2.8280	2.1743	3.5516	1.0918	3.7781	2.6043	2.5210	3.0701	4.3797	1.7610	3.1983	4.1814	1.7610

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	108.661
C1	C2	H8	109.065	C1	C3	H9	111.074
C1	C3	H11	111.952	C1	C3	H12	111.016
C2	C1	C3	114.426	C2	C1	H5	108.661
C2	C1	H6	109.065	C2	C4	H10	111.074
C2	C4	H13	111.952	C2	C4	H14	111.016
C3	C1	H5	108.889	C3	C1	H6	109.422
C4	C2	H7	108.889	C4	C2	H8	109.422
H5	C1	H6	106.041	H7	C2	H8	106.041
H9	C3	H11	107.365	H9	C3	H12	107.601
H10	C4	H13	107.365	H10	C4	H14	107.601
H11	C3	H12	107.628	H13	C4	H14	107.628

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.363
2	C	-0.363
3	C	-0.916
4	C	-0.916
5	H	0.290
6	H	0.210
7	H	0.290
8	H	0.210
9	H	0.316
10	H	0.316
11	H	0.242
12	H	0.220
13	H	0.242
14	H	0.220

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	0.105	0.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.563	0.091	0.000
y	0.091	-29.057	0.000
z	0.000	0.000	-28.963

Traceless
	x	y	z
x	0.447	0.091	0.000
y	0.091	-0.294	0.000
z	0.000	0.000	-0.153

Polar
3z²-r²	-0.305
x²-y²	0.494
xy	0.091
xz	0.000
yz	0.000

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

	x	y	z
x	7.303	-0.095	0.000
y	-0.095	8.639	0.000
z	0.000	0.000	7.709

<r²> (average value of r²) Å²

<r²>	107.534
(<r²>)^1/2	10.370

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYP/aug-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/aug-cc-pVQZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)