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)

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Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-28.597848
Energy at 298.15K	-28.608434
HF Energy	-28.597848
Nuclear repulsion energy	76.330083

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/CEP-121G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	117	114	0.01
A_u	207	202	0.00
B_g	242	235	0.00
B_u	254	247	0.05
A_g	418	407	0.00
A_u	742	724	4.50
B_g	820	799	0.00
A_g	834	813	0.00
A_u	968	944	1.23
B_u	984	959	8.86
B_u	1015	989	0.44
A_g	1070	1043	0.00
A_g	1170	1140	0.00
B_g	1216	1185	0.00
A_u	1290	1257	0.16
B_g	1327	1293	0.00
B_u	1332	1298	2.28
A_g	1392	1356	0.00
A_g	1428	1392	0.00
B_u	1430	1393	9.97
A_g	1513	1475	0.00
B_u	1515	1477	3.38
B_g	1520	1482	0.00
A_u	1521	1482	16.63
A_g	1526	1487	0.00
B_u	1536	1497	11.31
A_g	2964	2888	0.00
B_u	2972	2897	97.40
B_u	2974	2899	92.53
A_g	2978	2902	0.00
B_g	2995	2918	0.00
A_u	3020	2943	21.06
B_g	3057	2979	0.00
A_g	3062	2984	0.00
B_u	3063	2985	137.15
A_u	3065	2987	202.82

Unscaled Zero Point Vibrational Energy (zpe) 28768.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 28035.0 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 B3LYP/CEP-121G

A	B	C
0.76892	0.11754	0.11038

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	0.648	0.000
C2	0.428	-0.648	0.000
C3	0.428	1.942	0.000
C4	-0.428	-1.942	0.000
H5	-1.089	0.644	0.882
H6	-1.089	0.644	-0.882
H7	1.089	-0.644	0.882
H8	1.089	-0.644	-0.882
H9	-0.205	2.840	0.000
H10	1.075	1.987	0.888
H11	1.075	1.987	-0.888
H12	0.205	-2.840	0.000
H13	-1.075	-1.987	0.888
H14	-1.075	-1.987	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5531	1.5508	2.5899	1.1023	1.1023	2.1790	2.1790	2.2034	2.1997	2.1997	3.5453	2.8548	2.8548
C2	1.5531		2.5899	1.5508	2.1790	2.1790	1.1023	1.1023	3.5453	2.8548	2.8548	2.2034	2.1997	2.1997
C3	1.5508	2.5899		3.9766	2.1820	2.1820	2.8111	2.8111	1.0988	1.0997	1.0997	4.7872	4.2988	4.2988
C4	2.5899	1.5508	3.9766		2.8111	2.8111	2.1820	2.1820	4.7872	4.2988	4.2988	1.0988	1.0997	1.0997
H5	1.1023	2.1790	2.1820	2.8111		1.7638	2.5304	3.0845	2.5261	2.5467	3.1012	3.8201	2.6310	3.1707
H6	1.1023	2.1790	2.1820	2.8111	1.7638		3.0845	2.5304	2.5261	3.1012	2.5467	3.8201	3.1707	2.6310
H7	2.1790	1.1023	2.8111	2.1820	2.5304	3.0845		1.7638	3.8201	2.6310	3.1707	2.5261	2.5467	3.1012
H8	2.1790	1.1023	2.8111	2.1820	3.0845	2.5304	1.7638		3.8201	3.1707	2.6310	2.5261	3.1012	2.5467
H9	2.2034	3.5453	1.0988	4.7872	2.5261	2.5261	3.8201	3.8201		1.7764	1.7764	5.6952	4.9844	4.9844
H10	2.1997	2.8548	1.0997	4.2988	2.5467	3.1012	2.6310	3.1707	1.7764		1.7754	4.9844	4.5180	4.8543
H11	2.1997	2.8548	1.0997	4.2988	3.1012	2.5467	3.1707	2.6310	1.7764	1.7754		4.9844	4.8543	4.5180
H12	3.5453	2.2034	4.7872	1.0988	3.8201	3.8201	2.5261	2.5261	5.6952	4.9844	4.9844		1.7764	1.7764
H13	2.8548	2.1997	4.2988	1.0997	2.6310	3.1707	2.5467	3.1012	4.9844	4.5180	4.8543	1.7764		1.7754
H14	2.8548	2.1997	4.2988	1.0997	3.1707	2.6310	3.1012	2.5467	4.9844	4.8543	4.5180	1.7764	1.7754

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.109	C1	C2	H7	109.112
C1	C2	H8	109.112	C1	C3	H9	111.376
C1	C3	H11	111.030	C1	C3	H12	30.807
C2	C1	C3	113.109	C2	C1	H5	109.112
C2	C1	H6	109.112	C2	C4	H10	17.231
C2	C4	H13	111.030	C2	C4	H14	111.030
C3	C1	H5	109.500	C3	C1	H6	109.500
C4	C2	H7	109.500	C4	C2	H8	109.500
H5	C1	H6	106.277	H7	C2	H8	106.277
H9	C3	H11	107.798	H9	C3	H12	142.182
H10	C4	H13	94.389	H10	C4	H14	114.198
H11	C3	H12	93.910	H13	C4	H14	107.642

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	C	-0.467
4	C	-0.467
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.121
9	H	0.144
10	H	0.138
11	H	0.138
12	H	0.144
13	H	0.138
14	H	0.138

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	-29.021	-0.365	0.000
y	-0.365	-29.294	0.000
z	0.000	0.000	-28.254

Traceless
	x	y	z
x	-0.247	-0.365	0.000
y	-0.365	-0.656	0.000
z	0.000	0.000	0.903

Polar
3z²-r²	1.806
x²-y²	0.273
xy	-0.365
xz	0.000
yz	0.000

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

	x	y	z
x	6.974	0.185	0.000
y	0.185	8.173	0.000
z	0.000	0.000	6.774

<r²> (average value of r²) Å²

<r²>	103.771
(<r²>)^1/2	10.187

Conformer 2 (Gauche)

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Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-28.596590
Energy at 298.15K
Nuclear repulsion energy	77.315708

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	2996	69.39
2	A	3059	2981	1.04
3	A	3010	2933	40.23
4	A	2982	2906	21.14
5	A	2969	2893	51.81
6	A	1534	1495	1.38
7	A	1527	1488	7.18
8	A	1511	1472	0.00
9	A	1433	1396	5.90
10	A	1371	1336	0.96
11	A	1310	1276	0.39
12	A	1200	1170	0.09
13	A	1097	1069	0.20
14	A	995	969	0.44
15	A	832	811	0.28
16	A	791	771	2.00
17	A	314	306	0.04
18	A	253	246	0.01
19	A	105	103	0.01
20	B	3067	2989	103.04
21	B	3061	2983	144.34
22	B	3015	2938	39.98
23	B	2978	2902	40.72
24	B	2964	2889	41.61
25	B	1529	1490	15.13
26	B	1521	1482	9.90
27	B	1511	1472	0.69
28	B	1427	1390	8.69
29	B	1383	1347	3.13
30	B	1290	1257	0.32
31	B	1157	1128	2.97
32	B	974	950	3.76
33	B	963	939	2.59
34	B	756	737	4.94
35	B	428	417	0.46
36	B	202	196	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28795.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 28061.3 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 B3LYP/CEP-121G

A	B	C
0.76892	0.11754	0.11038

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)