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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-158.215059
Energy at 298.15K	-158.225587
HF Energy	-158.215059
Nuclear repulsion energy	129.607408

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 PBEPBE/cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	128	127	0.00
A_u	220	219	0.00
B_u	249	247	0.07
B_g	262	260	0.00
A_g	415	413	0.00
A_u	723	719	4.52
B_g	785	781	0.00
A_g	829	824	0.00
A_u	926	920	1.55
B_u	944	939	6.08
B_u	1014	1008	0.17
A_g	1062	1056	0.00
A_g	1130	1123	0.00
B_g	1155	1148	0.00
A_u	1235	1228	0.02
B_u	1262	1254	6.51
B_g	1280	1273	0.00
A_g	1337	1330	0.00
B_u	1347	1340	2.33
A_g	1348	1340	0.00
A_g	1411	1403	0.00
B_u	1414	1406	1.88
B_g	1419	1411	0.00
A_u	1421	1413	12.83
A_g	1430	1422	0.00
B_u	1436	1427	5.51
A_g	2945	2928	0.00
B_u	2952	2935	55.67
B_u	2964	2947	73.16
A_g	2965	2948	0.00
B_g	2972	2955	0.00
A_u	2996	2978	30.04
B_g	3039	3021	0.00
A_u	3041	3024	88.62
A_g	3050	3032	0.00
B_u	3050	3033	63.01

Unscaled Zero Point Vibrational Energy (zpe) 28077.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 27914.9 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 PBEPBE/cc-pVDZ

A	B	C
0.77117	0.11972	0.11248

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.641	0.000
C2	0.421	-0.641	0.000
C3	0.421	1.920	0.000
C4	-0.421	-1.920	0.000
H5	-1.093	0.635	0.887
H6	-1.093	0.635	-0.887
H7	1.093	-0.635	0.887
H8	1.093	-0.635	-0.887
H9	-0.213	2.830	0.000
H10	1.078	1.970	0.894
H11	1.078	1.970	-0.894
H12	0.213	-2.830	0.000
H13	-1.078	-1.970	0.894
H14	-1.078	-1.970	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5337	1.5309	2.5616	1.1135	1.1135	2.1700	2.1700	2.1986	2.1933	2.1933	3.5287	2.8376	2.8376
C2	1.5337		2.5616	1.5309	2.1700	2.1700	1.1135	1.1135	3.5287	2.8376	2.8376	2.1986	2.1933	2.1933
C3	1.5309	2.5616		3.9317	2.1750	2.1750	2.7876	2.7876	1.1088	1.1105	1.1105	4.7549	4.2640	4.2640
C4	2.5616	1.5309	3.9317		2.7876	2.7876	2.1750	2.1750	4.7549	4.2640	4.2640	1.1088	1.1105	1.1105
H5	1.1135	2.1700	2.1750	2.7876		1.7745	2.5290	3.0895	2.5256	2.5487	3.1094	3.8082	2.6058	3.1564
H6	1.1135	2.1700	2.1750	2.7876	1.7745		3.0895	2.5290	2.5256	3.1094	2.5487	3.8082	3.1564	2.6058
H7	2.1700	1.1135	2.7876	2.1750	2.5290	3.0895		1.7745	3.8082	2.6058	3.1564	2.5256	2.5487	3.1094
H8	2.1700	1.1135	2.7876	2.1750	3.0895	2.5290	1.7745		3.8082	3.1564	2.6058	2.5256	3.1094	2.5487
H9	2.1986	3.5287	1.1088	4.7549	2.5256	2.5256	3.8082	3.8082		1.7901	1.7901	5.6761	4.9589	4.9589
H10	2.1933	2.8376	1.1105	4.2640	2.5487	3.1094	2.6058	3.1564	1.7901		1.7878	4.9589	4.4918	4.8345
H11	2.1933	2.8376	1.1105	4.2640	3.1094	2.5487	3.1564	2.6058	1.7901	1.7878		4.9589	4.8345	4.4918
H12	3.5287	2.1986	4.7549	1.1088	3.8082	3.8082	2.5256	2.5256	5.6761	4.9589	4.9589		1.7901	1.7901
H13	2.8376	2.1933	4.2640	1.1105	2.6058	3.1564	2.5487	3.1094	4.9589	4.4918	4.8345	1.7901		1.7878
H14	2.8376	2.1933	4.2640	1.1105	3.1564	2.6058	3.1094	2.5487	4.9589	4.8345	4.4918	1.7901	1.7878

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.406	C1	C2	H7	109.079
C1	C2	H8	109.079	C1	C3	H9	111.797
C1	C3	H11	111.273	C1	C3	H12	30.833
C2	C1	C3	113.406	C2	C1	H5	109.079
C2	C1	H6	109.079	C2	C4	H10	17.169
C2	C4	H13	111.273	C2	C4	H14	111.273
C3	C1	H5	109.662	C3	C1	H6	109.662
C4	C2	H7	109.662	C4	C2	H8	109.662
H5	C1	H6	105.658	H7	C2	H8	105.658
H9	C3	H11	107.529	H9	C3	H12	142.631
H10	C4	H13	94.607	H10	C4	H14	114.698
H11	C3	H12	94.067	H13	C4	H14	107.213

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	C	-0.051
4	C	-0.051
5	H	0.019
6	H	0.019
7	H	0.019
8	H	0.019
9	H	0.026
10	H	0.030
11	H	0.030
12	H	0.026
13	H	0.030
14	H	0.030

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	-28.626	-0.323	0.000
y	-0.323	-28.899	0.000
z	0.000	0.000	-28.064

Traceless
	x	y	z
x	-0.144	-0.323	0.000
y	-0.323	-0.555	0.000
z	0.000	0.000	0.699

Polar
3z²-r²	1.398
x²-y²	0.274
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	6.887	0.251	0.000
y	0.251	8.309	0.000
z	0.000	0.000	6.555

<r²> (average value of r²) Å²

<r²>	120.277
(<r²>)^1/2	10.967

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-158.213808
Energy at 298.15K
Nuclear repulsion energy	131.313313

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3036	28.11
2	A	3043	3025	4.88
3	A	2989	2971	27.32
4	A	2967	2950	27.10
5	A	2948	2931	19.12
6	A	1433	1425	0.19
7	A	1427	1419	5.00
8	A	1409	1401	0.06
9	A	1346	1338	1.69
10	A	1322	1315	0.91
11	A	1261	1254	0.12
12	A	1143	1136	0.01
13	A	1081	1075	0.07
14	A	957	952	0.38
15	A	820	815	0.02
16	A	774	769	2.03
17	A	319	317	0.03
18	A	254	252	0.03
19	A	112	111	0.01
20	B	3050	3032	43.93
21	B	3043	3025	64.77
22	B	2992	2975	30.76
23	B	2966	2948	25.07
24	B	2948	2931	32.51
25	B	1428	1420	8.04
26	B	1419	1410	8.03
27	B	1403	1395	0.50
28	B	1351	1343	7.95
29	B	1307	1299	3.73
30	B	1236	1229	0.96
31	B	1110	1103	2.61
32	B	959	954	2.46
33	B	931	925	2.37
34	B	727	722	4.74
35	B	418	416	0.53
36	B	215	214	0.09

Unscaled Zero Point Vibrational Energy (zpe) 28079.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 27916.4 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 PBEPBE/cc-pVDZ

A	B	C
0.77117	0.11972	0.11248

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

Geometric Data calculated at PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)