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/STO-3G

	hartrees
Energy at 0K	-156.412402
Energy at 298.15K	-156.422859
HF Energy	-156.412402
Nuclear repulsion energy	129.600701

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/STO-3G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	123	109	0.00
A_u	215	190	0.00
B_g	251	222	0.00
B_u	271	239	0.31
A_g	444	392	0.00
A_u	796	703	8.83
B_g	890	786	0.00
A_g	937	827	0.00
A_u	1062	937	2.17
B_u	1080	954	9.06
B_u	1141	1007	1.00
A_g	1181	1043	0.00
A_g	1281	1132	0.00
B_g	1335	1179	0.00
A_u	1415	1250	0.14
B_g	1452	1282	0.00
B_u	1457	1286	7.46
A_g	1562	1380	0.00
B_u	1592	1406	0.99
A_g	1595	1408	0.00
A_g	1681	1484	0.00
B_u	1693	1495	0.90
A_u	1701	1502	7.89
B_g	1701	1502	0.00
A_g	1711	1511	0.00
B_u	1714	1514	4.88
A_g	3358	2965	0.00
B_u	3358	2965	5.18
A_g	3384	2988	0.00
B_u	3392	2996	8.79
B_g	3487	3080	0.00
A_u	3502	3093	3.69
A_g	3533	3120	0.00
B_u	3533	3120	3.39
B_g	3533	3120	0.00
A_u	3534	3121	6.14

Unscaled Zero Point Vibrational Energy (zpe) 32445.8 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 28652.9 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 HSEh1PBE/STO-3G

A	B	C
0.76560	0.11944	0.11204

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.644	0.000
C2	0.431	-0.644	0.000
C3	0.431	1.925	0.000
C4	-0.431	-1.925	0.000
H5	-1.085	0.641	0.886
H6	-1.085	0.641	-0.886
H7	1.085	-0.641	0.886
H8	1.085	-0.641	-0.886
H9	-0.205	2.821	0.000
H10	1.074	1.960	0.889
H11	1.074	1.960	-0.889
H12	0.205	-2.821	0.000
H13	-1.074	-1.960	0.889
H14	-1.074	-1.960	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5490	1.5440	2.5690	1.1011	1.1011	2.1755	2.1755	2.1885	2.1877	2.1877	3.5221	2.8252	2.8252
C2	1.5490		2.5690	1.5440	2.1755	2.1755	1.1011	1.1011	3.5221	2.8252	2.8252	2.1885	2.1877	2.1877
C3	1.5440	2.5690		3.9456	2.1747	2.1747	2.7929	2.7929	1.0978	1.0979	1.0979	4.7512	4.2599	4.2599
C4	2.5690	1.5440	3.9456		2.7929	2.7929	2.1747	2.1747	4.7512	4.2599	4.2599	1.0978	1.0979	1.0979
H5	1.1011	2.1755	2.1747	2.7929		1.7715	2.5206	3.0808	2.5116	2.5295	3.0900	3.7991	2.6012	3.1489
H6	1.1011	2.1755	2.1747	2.7929	1.7715		3.0808	2.5206	2.5116	3.0900	2.5295	3.7991	3.1489	2.6012
H7	2.1755	1.1011	2.7929	2.1747	2.5206	3.0808		1.7715	3.7991	2.6012	3.1489	2.5116	2.5295	3.0900
H8	2.1755	1.1011	2.7929	2.1747	3.0808	2.5206	1.7715		3.7991	3.1489	2.6012	2.5116	3.0900	2.5295
H9	2.1885	3.5221	1.0978	4.7512	2.5116	2.5116	3.7991	3.7991		1.7794	1.7794	5.6560	4.9393	4.9393
H10	2.1877	2.8252	1.0979	4.2599	2.5295	3.0900	2.6012	3.1489	1.7794		1.7779	4.9393	4.4694	4.8100
H11	2.1877	2.8252	1.0979	4.2599	3.0900	2.5295	3.1489	2.6012	1.7794	1.7779		4.9393	4.8100	4.4694
H12	3.5221	2.1885	4.7512	1.0978	3.7991	3.7991	2.5116	2.5116	5.6560	4.9393	4.9393		1.7794	1.7794
H13	2.8252	2.1877	4.2599	1.0979	2.6012	3.1489	2.5295	3.0900	4.9393	4.4694	4.8100	1.7794		1.7779
H14	2.8252	2.1877	4.2599	1.0979	3.1489	2.6012	3.0900	2.5295	4.9393	4.8100	4.4694	1.7794	1.7779

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.313	C1	C2	H7	109.184
C1	C2	H8	109.184	C1	C3	H9	110.738
C1	C3	H11	110.667	C1	C3	H12	31.179
C2	C1	C3	112.313	C2	C1	H5	109.184
C2	C1	H6	109.184	C2	C4	H10	17.459
C2	C4	H13	110.667	C2	C4	H14	110.667
C3	C1	H5	109.460	C3	C1	H6	109.460
C4	C2	H7	109.460	C4	C2	H8	109.460
H5	C1	H6	107.100	H7	C2	H8	107.100
H9	C3	H11	108.270	H9	C3	H12	141.917
H10	C4	H13	93.821	H10	C4	H14	113.865
H11	C3	H12	93.396	H13	C4	H14	108.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.137
3	C	-0.232
4	C	-0.232
5	H	0.071
6	H	0.071
7	H	0.071
8	H	0.071
9	H	0.076
10	H	0.075
11	H	0.075
12	H	0.076
13	H	0.075
14	H	0.075

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	-26.221	-0.191	0.000
y	-0.191	-26.600	0.000
z	0.000	0.000	-25.886

Traceless
	x	y	z
x	0.022	-0.191	0.000
y	-0.191	-0.546	0.000
z	0.000	0.000	0.524

Polar
3z²-r²	1.048
x²-y²	0.378
xy	-0.191
xz	0.000
yz	0.000

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

	x	y	z
x	3.065	0.051	0.000
y	0.051	3.574	0.000
z	0.000	0.000	3.038

<r²> (average value of r²) Å²

<r²>	118.911
(<r²>)^1/2	10.905

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-156.411398
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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3126	1.90
2	A	3532	3119	0.01
3	A	3489	3081	1.40
4	A	3386	2990	4.70
5	A	3361	2968	2.16
6	A	1714	1513	0.03
7	A	1707	1507	3.38
8	A	1686	1489	0.00
9	A	1595	1408	1.18
10	A	1543	1362	0.21
11	A	1433	1265	0.50
12	A	1317	1163	0.07
13	A	1204	1063	0.12
14	A	1099	971	0.35
15	A	927	819	0.04
16	A	870	768	3.66
17	A	328	290	0.18
18	A	256	226	0.02
19	A	108	95	0.00
20	B	3538	3124	3.06
21	B	3532	3119	3.69
22	B	3496	3088	3.13
23	B	3385	2989	4.06
24	B	3360	2967	2.29
25	B	1709	1509	5.00
26	B	1699	1501	5.41
27	B	1680	1484	0.18
28	B	1595	1408	2.27
29	B	1517	1340	7.82
30	B	1412	1247	0.66
31	B	1267	1119	4.01
32	B	1077	951	0.46
33	B	1070	945	6.03
34	B	822	726	7.99
35	B	453	400	0.95
36	B	209	185	0.03

Unscaled Zero Point Vibrational Energy (zpe) 32457.2 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 28663.0 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 HSEh1PBE/STO-3G

A	B	C
0.76560	0.11944	0.11204

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

Geometric Data calculated at HSEh1PBE/STO-3G

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/STO-3G

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/STO-3G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)