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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-158.250179
Energy at 298.15K	-158.260831
HF Energy	-158.250179
Nuclear repulsion energy	130.659969

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 PBE1PBE/6-31G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	127	121	0.01
A_u	223	212	0.00
B_u	257	245	0.06
B_g	263	251	0.00
A_g	428	408	0.00
A_u	743	708	4.84
B_g	819	780	0.00
A_g	861	821	0.00
A_u	972	926	1.60
B_u	990	944	8.41
B_u	1051	1002	0.17
A_g	1098	1047	0.00
A_g	1188	1132	0.00
B_g	1223	1166	0.00
A_u	1306	1244	0.06
B_u	1334	1272	2.82
B_g	1349	1286	0.00
A_g	1420	1353	0.00
A_g	1438	1371	0.00
B_u	1439	1371	6.44
A_g	1514	1443	0.00
B_u	1518	1447	1.79
B_g	1526	1454	0.00
A_u	1527	1456	15.48
A_g	1533	1461	0.00
B_u	1539	1467	8.00
A_g	3049	2906	0.00
B_u	3057	2913	43.32
B_u	3065	2922	76.29
A_g	3066	2922	0.00
B_g	3078	2934	0.00
A_u	3101	2955	24.89
B_g	3139	2992	0.00
A_u	3143	2995	100.64
A_g	3147	3000	0.00
B_u	3148	3000	69.71

Unscaled Zero Point Vibrational Energy (zpe) 29339.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 27963.2 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 PBE1PBE/6-31G**

A	B	C
0.78327	0.12146	0.11406

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.637	0.000
C2	0.420	-0.637	0.000
C3	0.420	1.908	0.000
C4	-0.420	-1.908	0.000
H5	-1.082	0.632	0.878
H6	-1.082	0.632	-0.878
H7	1.082	-0.632	0.878
H8	1.082	-0.632	-0.878
H9	-0.207	2.806	0.000
H10	1.067	1.953	0.884
H11	1.067	1.953	-0.884
H12	0.207	-2.806	0.000
H13	-1.067	-1.953	0.884
H14	-1.067	-1.953	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5258	1.5237	2.5444	1.0992	1.0992	2.1531	2.1531	2.1797	2.1743	2.1743	3.4993	2.8121	2.8121
C2	1.5258		2.5444	1.5237	2.1531	2.1531	1.0992	1.0992	3.4993	2.8121	2.8121	2.1797	2.1743	2.1743
C3	1.5237	2.5444		3.9067	2.1575	2.1575	2.7670	2.7670	1.0955	1.0966	1.0966	4.7185	4.2308	4.2308
C4	2.5444	1.5237	3.9067		2.7670	2.7670	2.1575	2.1575	4.7185	4.2308	4.2308	1.0955	1.0966	1.0966
H5	1.0992	2.1531	2.1575	2.7670		1.7552	2.5059	3.0594	2.5028	2.5231	3.0773	3.7747	2.5849	3.1281
H6	1.0992	2.1531	2.1575	2.7670	1.7552		3.0594	2.5059	2.5028	3.0773	2.5231	3.7747	3.1281	2.5849
H7	2.1531	1.0992	2.7670	2.1575	2.5059	3.0594		1.7552	3.7747	2.5849	3.1281	2.5028	2.5231	3.0773
H8	2.1531	1.0992	2.7670	2.1575	3.0594	2.5059	1.7552		3.7747	3.1281	2.5849	2.5028	3.0773	2.5231
H9	2.1797	3.4993	1.0955	4.7185	2.5028	2.5028	3.7747	3.7747		1.7698	1.7698	5.6272	4.9165	4.9165
H10	2.1743	2.8121	1.0966	4.2308	2.5231	3.0773	2.5849	3.1281	1.7698		1.7683	4.9165	4.4515	4.7899
H11	2.1743	2.8121	1.0966	4.2308	3.0773	2.5231	3.1281	2.5849	1.7698	1.7683		4.9165	4.7899	4.4515
H12	3.4993	2.1797	4.7185	1.0955	3.7747	3.7747	2.5028	2.5028	5.6272	4.9165	4.9165		1.7698	1.7698
H13	2.8121	2.1743	4.2308	1.0966	2.5849	3.1281	2.5231	3.0773	4.9165	4.4515	4.7899	1.7698		1.7683
H14	2.8121	2.1743	4.2308	1.0966	3.1281	2.5849	3.0773	2.5231	4.9165	4.7899	4.4515	1.7698	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	113.099	C1	C2	H7	109.137
C1	C2	H8	109.137	C1	C3	H9	111.614
C1	C3	H11	111.107	C1	C3	H12	30.883
C2	C1	C3	113.099	C2	C1	H5	109.137
C2	C1	H6	109.137	C2	C4	H10	17.236
C2	C4	H13	111.107	C2	C4	H14	111.107
C3	C1	H5	109.629	C3	C1	H6	109.629
C4	C2	H7	109.629	C4	C2	H8	109.629
H5	C1	H6	105.960	H7	C2	H8	105.960
H9	C3	H11	107.681	H9	C3	H12	142.497
H10	C4	H13	94.408	H10	C4	H14	114.445
H11	C3	H12	93.907	H13	C4	H14	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.310
3	C	-0.520
4	C	-0.520
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161
9	H	0.171
10	H	0.168
11	H	0.168
12	H	0.171
13	H	0.168
14	H	0.168

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	-28.153	-0.323	0.000
y	-0.323	-28.505	0.000
z	0.000	0.000	-27.574

Traceless
	x	y	z
x	-0.114	-0.323	0.000
y	-0.323	-0.642	0.000
z	0.000	0.000	0.755

Polar
3z²-r²	1.511
x²-y²	0.352
xy	-0.323
xz	0.000
yz	0.000

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

	x	y	z
x	6.199	0.154	0.000
y	0.154	7.311	0.000
z	0.000	0.000	6.039

<r²> (average value of r²) Å²

<r²>	118.444
(<r²>)^1/2	10.883

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-158.248999
Energy at 298.15K
Nuclear repulsion energy

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3007	33.47
2	A	3142	2995	2.42
3	A	3093	2948	25.91
4	A	3069	2925	23.75
5	A	3054	2911	21.87
6	A	1540	1468	1.56
7	A	1533	1461	5.04
8	A	1513	1442	0.00
9	A	1439	1371	4.44
10	A	1401	1335	0.32
11	A	1330	1268	0.37
12	A	1210	1153	0.03
13	A	1117	1065	0.03
14	A	1007	960	0.22
15	A	852	813	0.00
16	A	806	768	2.21
17	A	324	309	0.05
18	A	272	259	0.01
19	A	112	106	0.01
20	B	3149	3002	48.82
21	B	3143	2996	76.43
22	B	3098	2953	29.13
23	B	3067	2923	23.17
24	B	3053	2910	28.83
25	B	1533	1461	10.20
26	B	1525	1454	10.51
27	B	1509	1438	0.49
28	B	1441	1373	7.93
29	B	1385	1320	2.26
30	B	1304	1243	0.54
31	B	1168	1114	3.34
32	B	994	947	1.45
33	B	977	931	3.59
34	B	754	718	5.26
35	B	434	414	0.61
36	B	216	206	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29358.0 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 27981.1 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 PBE1PBE/6-31G**

A	B	C
0.78327	0.12146	0.11406

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

Geometric Data calculated at PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)