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 HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.319698
Energy at 298.15K	-158.330318
HF Energy	-158.319698
Nuclear repulsion energy	131.067921

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 HSEh1PBE/aug-cc-pVTZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	121	0.01
A_u	215	207	0.00
B_g	254	244	0.00
B_u	254	245	0.03
A_g	426	409	0.00
A_u	733	705	4.13
B_g	809	778	0.00
A_g	851	818	0.00
A_u	960	923	1.04
B_u	978	940	6.27
B_u	1037	998	0.03
A_g	1086	1045	0.00
A_g	1174	1129	0.00
B_g	1207	1161	0.00
A_u	1288	1239	0.13
B_u	1319	1269	1.64
B_g	1332	1281	0.00
A_g	1396	1342	0.00
A_g	1404	1350	0.00
B_u	1406	1352	6.77
A_g	1480	1423	0.00
B_u	1483	1427	2.19
B_g	1490	1433	0.00
A_u	1492	1435	16.00
A_g	1497	1440	0.00
B_u	1505	1447	10.48
A_g	3021	2905	0.00
B_u	3030	2914	38.57
B_u	3037	2921	84.27
A_g	3038	2922	0.00
B_g	3044	2928	0.00
A_u	3068	2950	19.07
B_g	3104	2986	0.00
A_u	3107	2989	98.48
A_g	3113	2994	0.00
B_u	3113	2994	68.66

Unscaled Zero Point Vibrational Energy (zpe) 28935.7 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 27830.4 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.78896	0.12215	0.11471

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.419	0.635	0.000
C2	0.419	-0.635	0.000
C3	0.419	1.903	0.000
C4	-0.419	-1.903	0.000
H5	-1.078	0.629	0.874
H6	-1.078	0.629	-0.874
H7	1.078	-0.629	0.874
H8	1.078	-0.629	-0.874
H9	-0.205	2.798	0.000
H10	1.064	1.948	0.881
H11	1.064	1.948	-0.881
H12	0.205	-2.798	0.000
H13	-1.064	-1.948	0.881
H14	-1.064	-1.948	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5209	1.5193	2.5373	1.0953	1.0953	2.1454	2.1454	2.1738	2.1673	2.1673	3.4891	2.8038	2.8038
C2	1.5209		2.5373	1.5193	2.1454	2.1454	1.0953	1.0953	3.4891	2.8038	2.8038	2.1738	2.1673	2.1673
C3	1.5193	2.5373		3.8961	2.1514	2.1514	2.7582	2.7582	1.0914	1.0928	1.0928	4.7054	4.2187	4.2187
C4	2.5373	1.5193	3.8961		2.7582	2.7582	2.1514	2.1514	4.7054	4.2187	4.2187	1.0914	1.0928	1.0928
H5	1.0953	2.1454	2.1514	2.7582		1.7487	2.4968	3.0483	2.4965	2.5156	3.0675	3.7624	2.5765	3.1176
H6	1.0953	2.1454	2.1514	2.7582	1.7487		3.0483	2.4968	2.4965	3.0675	2.5156	3.7624	3.1176	2.5765
H7	2.1454	1.0953	2.7582	2.1514	2.4968	3.0483		1.7487	3.7624	2.5765	3.1176	2.4965	2.5156	3.0675
H8	2.1454	1.0953	2.7582	2.1514	3.0483	2.4968	1.7487		3.7624	3.1176	2.5765	2.4965	3.0675	2.5156
H9	2.1738	3.4891	1.0914	4.7054	2.4965	2.4965	3.7624	3.7624		1.7634	1.7634	5.6112	4.9025	4.9025
H10	2.1673	2.8038	1.0928	4.2187	2.5156	3.0675	2.5765	3.1176	1.7634		1.7618	4.9025	4.4384	4.7753
H11	2.1673	2.8038	1.0928	4.2187	3.0675	2.5156	3.1176	2.5765	1.7634	1.7618		4.9025	4.7753	4.4384
H12	3.4891	2.1738	4.7054	1.0914	3.7624	3.7624	2.4965	2.4965	5.6112	4.9025	4.9025		1.7634	1.7634
H13	2.8038	2.1673	4.2187	1.0928	2.5765	3.1176	2.5156	3.0675	4.9025	4.4384	4.7753	1.7634		1.7618
H14	2.8038	2.1673	4.2187	1.0928	3.1176	2.5765	3.0675	2.5156	4.9025	4.7753	4.4384	1.7634	1.7618

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.144	C1	C2	H7	109.092
C1	C2	H8	109.092	C1	C3	H9	111.689
C1	C3	H11	111.088	C1	C3	H12	30.847
C2	C1	C3	113.144	C2	C1	H5	109.092
C2	C1	H6	109.092	C2	C4	H10	17.218
C2	C4	H13	111.088	C2	C4	H14	111.088
C3	C1	H5	109.667	C3	C1	H6	109.667
C4	C2	H7	109.667	C4	C2	H8	109.667
H5	C1	H6	105.924	H7	C2	H8	105.924
H9	C3	H11	107.673	H9	C3	H12	142.536
H10	C4	H13	94.403	H10	C4	H14	114.420
H11	C3	H12	93.900	H13	C4	H14	107.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.181
3	C	-0.758
4	C	-0.758
5	H	0.174
6	H	0.174
7	H	0.174
8	H	0.174
9	H	0.182
10	H	0.205
11	H	0.205
12	H	0.182
13	H	0.205
14	H	0.205

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	-28.770	-0.449	0.000
y	-0.449	-29.155	0.000
z	0.000	0.000	-27.936

Traceless
	x	y	z
x	-0.224	-0.449	0.000
y	-0.449	-0.802	0.000
z	0.000	0.000	1.027

Polar
3z²-r²	2.053
x²-y²	0.385
xy	-0.449
xz	0.000
yz	0.000

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

	x	y	z
x	7.589	0.339	0.000
y	0.339	9.036	0.000
z	0.000	0.000	7.088

<r²> (average value of r²) Å²

<r²>	118.192
(<r²>)^1/2	10.872

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.318422
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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3001	32.72
2	A	3109	2990	3.54
3	A	3063	2946	26.22
4	A	3042	2926	28.08
5	A	3025	2909	15.51
6	A	1503	1446	0.91
7	A	1497	1440	6.61
8	A	1479	1422	0.00
9	A	1406	1352	4.63
10	A	1376	1323	0.29
11	A	1312	1261	0.35
12	A	1194	1149	0.06
13	A	1104	1062	0.13
14	A	992	954	0.26
15	A	843	811	0.00
16	A	794	764	1.93
17	A	320	308	0.04
18	A	260	250	0.01
19	A	109	105	0.00
20	B	3116	2997	46.81
21	B	3110	2991	74.02
22	B	3066	2949	26.28
23	B	3040	2924	25.72
24	B	3027	2911	29.20
25	B	1497	1440	11.91
26	B	1490	1433	10.23
27	B	1476	1420	0.42
28	B	1408	1354	7.78
29	B	1368	1316	0.67
30	B	1287	1238	0.29
31	B	1155	1111	2.27
32	B	981	943	1.85
33	B	965	928	2.59
34	B	746	717	4.26
35	B	429	412	0.41
36	B	210	202	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28958.3 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 27852.1 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.78896	0.12215	0.11471

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

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: HSEh1PBE/aug-cc-pVTZ

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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)