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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-158.409136
Energy at 298.15K	-158.419657
HF Energy	-158.409136
Nuclear repulsion energy	130.283413

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3034	2995	0.00
2	A_g	2966	2927	0.00
3	A_g	2945	2907	0.00
4	A_g	1476	1456	0.00
5	A_g	1458	1439	0.00
6	A_g	1381	1363	0.00
7	A_g	1358	1341	0.00
8	A_g	1143	1128	0.00
9	A_g	1041	1027	0.00
10	A_g	822	811	0.00
11	A_g	420	415	0.00
12	A_u	3031	2992	128.41
13	A_u	2989	2950	23.06
14	A_u	1472	1453	13.72
15	A_u	1264	1248	0.23
16	A_u	946	934	0.73
17	A_u	723	713	3.09
18	A_u	210	207	0.00
19	A_u	118	116	0.02
20	B_g	3027	2988	0.00
21	B_g	2966	2927	0.00
22	B_g	1470	1451	0.00
23	B_g	1308	1291	0.00
24	B_g	1182	1167	0.00
25	B_g	799	789	0.00
26	B_g	247	244	0.00
27	B_u	3035	2996	92.19
28	B_u	2965	2926	100.83
29	B_u	2954	2915	49.90
30	B_u	1483	1464	7.62
31	B_u	1463	1444	1.87
32	B_u	1382	1364	3.51
33	B_u	1296	1279	3.76
34	B_u	994	981	0.02
35	B_u	960	947	5.25
36	B_u	254	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 28289.8 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 27922.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.78055	0.12047	0.11312

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.639	0.000
C2	-0.422	-0.639	0.000
C3	-0.422	1.917	0.000
C4	0.422	-1.917	0.000
H5	1.083	0.633	0.878
H6	1.083	0.633	-0.878
H7	-1.083	-0.633	0.878
H8	-1.083	-0.633	-0.878
H9	0.205	2.815	0.000
H10	-0.205	-2.815	0.000
H11	-1.069	1.960	-0.884
H12	-1.069	1.960	0.884
H13	1.069	-1.960	-0.884
H14	1.069	-1.960	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5323	1.5310	2.5559	1.0989	1.0989	2.1580	2.1580	2.1861	3.5104	2.1795	2.1795	2.8212	2.8212
C2	1.5323		2.5559	1.5310	2.1580	2.1580	1.0989	1.0989	3.5104	2.1861	2.8212	2.8212	2.1795	2.1795
C3	1.5310	2.5559		3.9249	2.1641	2.1641	2.7767	2.7767	1.0952	4.7362	1.0963	1.0963	4.2468	4.2468
C4	2.5559	1.5310	3.9249		2.7767	2.7767	2.1641	2.1641	4.7362	1.0952	4.2468	4.2468	1.0963	1.0963
H5	1.0989	2.1580	2.1641	2.7767		1.7555	2.5098	3.0628	2.5101	3.7840	3.0818	2.5284	3.1357	2.5939
H6	1.0989	2.1580	2.1641	2.7767	1.7555		3.0628	2.5098	2.5101	3.7840	2.5284	3.0818	2.5939	3.1357
H7	2.1580	1.0989	2.7767	2.1641	2.5098	3.0628		1.7555	3.7840	2.5101	3.1357	2.5939	3.0818	2.5284
H8	2.1580	1.0989	2.7767	2.1641	3.0628	2.5098	1.7555		3.7840	2.5101	2.5939	3.1357	2.5284	3.0818
H9	2.1861	3.5104	1.0952	4.7362	2.5101	2.5101	3.7840	3.7840		5.6442	1.7701	1.7701	4.9326	4.9326
H10	3.5104	2.1861	4.7362	1.0952	3.7840	3.7840	2.5101	2.5101	5.6442		4.9326	4.9326	1.7701	1.7701
H11	2.1795	2.8212	1.0963	4.2468	3.0818	2.5284	3.1357	2.5939	1.7701	4.9326		1.7683	4.4658	4.8032
H12	2.1795	2.8212	1.0963	4.2468	2.5284	3.0818	2.5939	3.1357	1.7701	4.9326	1.7683		4.8032	4.4658
H13	2.8212	2.1795	4.2468	1.0963	3.1357	2.5939	3.0818	2.5284	4.9326	1.7701	4.4658	4.8032		1.7683
H14	2.8212	2.1795	4.2468	1.0963	2.5939	3.1357	2.5284	3.0818	4.9326	1.7701	4.8032	4.4658	1.7683

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.100	C1	C2	H7	109.085
C1	C2	H8	109.085	C1	C3	H9	111.626
C1	C3	H11	111.022	C1	C3	H12	111.022
C2	C1	C3	113.100	C2	C1	H5	109.085
C2	C1	H6	109.085	C2	C4	H10	111.626
C2	C4	H13	111.022	C2	C4	H14	111.022
C3	C1	H5	109.652	C3	C1	H6	109.652
C4	C2	H7	109.652	C4	C2	H8	109.652
H5	C1	H6	106.019	H7	C2	H8	106.019
H9	C3	H11	107.744	H9	C3	H12	107.744
H10	C4	H13	107.744	H10	C4	H14	107.744
H11	C3	H12	107.501	H13	C4	H14	107.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.184
3	C	-0.423
4	C	-0.423
5	H	0.123
6	H	0.123
7	H	0.123
8	H	0.123
9	H	0.113
10	H	0.113
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124

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	-28.961	0.454	0.000
y	0.454	-29.422	0.000
z	0.000	0.000	-28.191

Traceless
	x	y	z
x	-0.154	0.454	0.000
y	0.454	-0.846	0.000
z	0.000	0.000	1.001

Polar
3z²-r²	2.001
x²-y²	0.461
xy	0.454
xz	0.000
yz	0.000

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

	x	y	z
x	7.697	-0.369	0.000
y	-0.369	9.311	0.000
z	0.000	0.000	7.174

<r²> (average value of r²) Å²

<r²>	119.663
(<r²>)^1/2	10.939

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-158.408242
Energy at 298.15K	-158.418817
HF Energy	-158.408242
Nuclear repulsion energy	132.076978

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3006	46.57
2	A	3031	2991	1.36
3	A	2984	2945	29.67
4	A	2969	2931	36.90
5	A	2948	2910	19.60
6	A	1485	1465	1.23
7	A	1476	1457	4.51
8	A	1458	1439	0.00
9	A	1384	1366	2.30
10	A	1339	1322	1.00
11	A	1284	1267	0.17
12	A	1168	1153	0.07
13	A	1061	1047	0.18
14	A	971	958	0.35
15	A	816	805	0.04
16	A	778	767	1.48
17	A	317	313	0.03
18	A	265	261	0.01
19	A	100	99	0.00
20	B	3040	3000	56.01
21	B	3032	2992	99.14
22	B	2987	2948	40.01
23	B	2967	2929	30.74
24	B	2949	2911	34.09
25	B	1477	1458	9.49
26	B	1470	1451	8.58
27	B	1455	1436	0.21
28	B	1381	1363	5.58
29	B	1343	1325	3.47
30	B	1262	1246	0.42
31	B	1128	1114	1.79
32	B	950	937	1.25
33	B	943	931	2.54
34	B	736	726	3.31
35	B	426	420	0.30
36	B	203	200	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28312.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 27944.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.44161	0.15750	0.13440

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.726	0.624
C2	-0.251	-0.726	0.624
C3	-0.251	1.563	-0.557
C4	0.251	-1.563	-0.557
H5	-0.058	1.207	1.561
H6	1.351	0.724	0.629
H7	0.058	-1.207	1.561
H8	-1.351	-0.724	0.629
H9	0.086	2.601	-0.478
H10	-0.086	-2.601	-0.478
H11	0.110	1.173	-1.515
H12	-1.347	1.570	-0.594
H13	-0.110	-1.173	-1.515
H14	1.347	-1.570	-0.594

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5361	1.5323	2.5752	1.0978	1.0992	2.1563	2.1608	2.1815	3.5211	2.1892	2.1798	2.8823	2.8204
C2	1.5361		2.5752	1.5323	2.1563	2.1608	1.0978	1.0992	3.5211	2.1815	2.8823	2.8204	2.1892	2.1798
C3	1.5323	2.5752		3.1654	2.1567	2.1626	3.5002	2.8012	1.0952	4.1680	1.0947	1.0967	2.9016	3.5173
C4	2.5752	1.5323	3.1654		3.5002	2.8012	2.1567	2.1626	4.1680	1.0952	2.9016	3.5173	1.0947	1.0967
H5	1.0978	2.1563	2.1567	3.5002		1.7563	2.4159	2.5034	2.4746	4.3195	3.0802	2.5373	3.8889	3.7853
H6	1.0992	2.1608	2.1626	2.8012	1.7563		2.5034	3.0652	2.5194	3.7884	2.5175	3.0807	3.2137	2.6001
H7	2.1563	1.0978	3.5002	2.1567	2.4159	2.5034		1.7563	4.3195	2.4746	3.8889	3.7853	3.0802	2.5373
H8	2.1608	1.0992	2.8012	2.1626	2.5034	3.0652	1.7563		3.7884	2.5194	3.2137	2.6001	2.5175	3.0807
H9	2.1815	3.5211	1.0952	4.1680	2.4746	2.5194	4.3195	3.7884		5.2057	1.7651	1.7700	3.9190	4.3595
H10	3.5211	2.1815	4.1680	1.0952	4.3195	3.7884	2.4746	2.5194	5.2057		3.9190	4.3595	1.7651	1.7700
H11	2.1892	2.8823	1.0947	2.9016	3.0802	2.5175	3.8889	3.2137	1.7651	3.9190		1.7687	2.3560	3.1471
H12	2.1798	2.8204	1.0967	3.5173	2.5373	3.0807	3.7853	2.6001	1.7700	4.3595	1.7687		3.1471	4.1380
H13	2.8823	2.1892	2.9016	1.0947	3.8889	3.2137	3.0802	2.5175	3.9190	1.7651	2.3560	3.1471		1.7687
H14	2.8204	2.1798	3.5173	1.0967	3.7853	2.6001	2.5373	3.0807	4.3595	1.7700	3.1471	4.1380	1.7687

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.121	C1	C2	H7	108.759
C1	C2	H8	109.032	C1	C3	H9	111.157
C1	C3	H11	111.803	C1	C3	H12	110.932
C2	C1	C3	114.121	C2	C1	H5	108.759
C2	C1	H6	109.032	C2	C4	H10	111.157
C2	C4	H13	111.803	C2	C4	H14	110.932
C3	C1	H5	109.049	C3	C1	H6	109.431
C4	C2	H7	109.049	C4	C2	H8	109.431
H5	C1	H6	106.143	H7	C2	H8	106.143
H9	C3	H11	107.420	H9	C3	H12	107.707
H10	C4	H13	107.420	H10	C4	H14	107.707
H11	C3	H12	107.628	H13	C4	H14	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	C	-0.163
3	C	-0.421
4	C	-0.421
5	H	0.103
6	H	0.122
7	H	0.103
8	H	0.122
9	H	0.110
10	H	0.110
11	H	0.126
12	H	0.124
13	H	0.126
14	H	0.124

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	-28.497	0.088	0.000
y	0.088	-28.982	0.000
z	0.000	0.000	-28.887

Traceless
	x	y	z
x	0.437	0.088	0.000
y	0.088	-0.290	0.000
z	0.000	0.000	-0.147

Polar
3z²-r²	-0.294
x²-y²	0.485
xy	0.088
xz	0.000
yz	0.000

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

	x	y	z
x	7.358	-0.091	0.000
y	-0.091	8.797	0.000
z	0.000	0.000	7.796

<r²> (average value of r²) Å²

<r²>	107.433
(<r²>)^1/2	10.365

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)