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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-158.460048
Energy at 298.15K	-158.470679
HF Energy	-158.460048
Nuclear repulsion energy	130.803500

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 mPW1PW91/6-311G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	120	0.00
A_u	218	208	0.01
B_u	255	244	0.03
B_g	257	246	0.00
A_g	426	407	0.00
A_u	738	706	4.20
B_g	813	778	0.00
A_g	852	816	0.00
A_u	965	924	1.38
B_u	983	940	7.67
B_u	1038	993	0.04
A_g	1088	1041	0.00
A_g	1176	1125	0.00
B_g	1209	1157	0.00
A_u	1293	1237	0.06
B_u	1322	1265	1.48
B_g	1338	1280	0.00
A_g	1401	1341	0.00
A_g	1414	1352	0.00
B_u	1414	1353	7.83
A_g	1490	1426	0.00
B_u	1493	1429	2.25
B_g	1500	1435	0.00
A_u	1502	1437	16.94
A_g	1507	1442	0.00
B_u	1513	1448	10.80
A_g	3031	2900	0.00
B_u	3039	2908	40.35
B_u	3046	2914	88.99
A_g	3047	2915	0.00
B_g	3056	2924	0.00
A_u	3079	2946	21.83
B_g	3116	2981	0.00
A_u	3119	2984	115.41
A_g	3123	2988	0.00
B_u	3124	2989	78.50

Unscaled Zero Point Vibrational Energy (zpe) 29056.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 27798.1 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 mPW1PW91/6-311G**

A	B	C
0.78713	0.12148	0.11410

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.419	0.637	0.000
C2	0.419	-0.637	0.000
C3	0.419	1.908	0.000
C4	-0.419	-1.908	0.000
H5	-1.079	0.632	0.875
H6	-1.079	0.632	-0.875
H7	1.079	-0.632	0.875
H8	1.079	-0.632	-0.875
H9	-0.207	2.803	0.000
H10	1.064	1.955	0.882
H11	1.064	1.955	-0.882
H12	0.207	-2.803	0.000
H13	-1.064	-1.955	0.882
H14	-1.064	-1.955	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5250	1.5230	2.5448	1.0961	1.0961	2.1497	2.1497	2.1764	2.1717	2.1717	3.4962	2.8125	2.8125
C2	1.5250		2.5448	1.5230	2.1497	2.1497	1.0961	1.0961	3.4962	2.8125	2.8125	2.1764	2.1717	2.1717
C3	1.5230	2.5448		3.9071	2.1542	2.1542	2.7662	2.7662	1.0923	1.0936	1.0936	4.7156	4.2309	4.2309
C4	2.5448	1.5230	3.9071		2.7662	2.7662	2.1542	2.1542	4.7156	4.2309	4.2309	1.0923	1.0936	1.0936
H5	1.0961	2.1497	2.1542	2.7662		1.7504	2.5012	3.0528	2.4980	2.5191	3.0713	3.7706	2.5866	3.1269
H6	1.0961	2.1497	2.1542	2.7662	1.7504		3.0528	2.5012	2.4980	3.0713	2.5191	3.7706	3.1269	2.5866
H7	2.1497	1.0961	2.7662	2.1542	2.5012	3.0528		1.7504	3.7706	2.5866	3.1269	2.4980	2.5191	3.0713
H8	2.1497	1.0961	2.7662	2.1542	3.0528	2.5012	1.7504		3.7706	3.1269	2.5866	2.4980	3.0713	2.5191
H9	2.1764	3.4962	1.0923	4.7156	2.4980	2.4980	3.7706	3.7706		1.7645	1.7645	5.6209	4.9140	4.9140
H10	2.1717	2.8125	1.0936	4.2309	2.5191	3.0713	2.5866	3.1269	1.7645		1.7636	4.9140	4.4516	4.7882
H11	2.1717	2.8125	1.0936	4.2309	3.0713	2.5191	3.1269	2.5866	1.7645	1.7636		4.9140	4.7882	4.4516
H12	3.4962	2.1764	4.7156	1.0923	3.7706	3.7706	2.4980	2.4980	5.6209	4.9140	4.9140		1.7645	1.7645
H13	2.8125	2.1717	4.2309	1.0936	2.5866	3.1269	2.5191	3.0713	4.9140	4.4516	4.7882	1.7645		1.7636
H14	2.8125	2.1717	4.2309	1.0936	3.1269	2.5866	3.0713	2.5191	4.9140	4.7882	4.4516	1.7645	1.7636

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.218	C1	C2	H7	109.104
C1	C2	H8	109.104	C1	C3	H9	111.587
C1	C3	H11	111.135	C1	C3	H12	30.837
C2	C1	C3	113.218	C2	C1	H5	109.104
C2	C1	H6	109.104	C2	C4	H10	17.213
C2	C4	H13	111.135	C2	C4	H14	111.135
C3	C1	H5	109.597	C3	C1	H6	109.597
C4	C2	H7	109.597	C4	C2	H8	109.597
H5	C1	H6	105.961	H7	C2	H8	105.961
H9	C3	H11	107.654	H9	C3	H12	142.424
H10	C4	H13	94.466	H10	C4	H14	114.456
H11	C3	H12	93.973	H13	C4	H14	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	C	-0.267
3	C	-0.328
4	C	-0.328
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.116
11	H	0.116
12	H	0.121
13	H	0.116
14	H	0.116

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	-28.574	-0.380	0.000
y	-0.380	-28.889	0.000
z	0.000	0.000	-27.882

Traceless
	x	y	z
x	-0.188	-0.380	0.000
y	-0.380	-0.661	0.000
z	0.000	0.000	0.849

Polar
3z²-r²	1.698
x²-y²	0.316
xy	-0.380
xz	0.000
yz	0.000

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

	x	y	z
x	6.798	0.234	0.000
y	0.234	8.093	0.000
z	0.000	0.000	6.480

<r²> (average value of r²) Å²

<r²>	118.586
(<r²>)^1/2	10.890

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-158.458829
Energy at 298.15K
Nuclear repulsion energy	132.578719

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	2995	38.98
2	A	3119	2984	2.79
3	A	3073	2940	27.96
4	A	3050	2918	27.18
5	A	3036	2904	19.75
6	A	1514	1448	1.39
7	A	1506	1441	6.56
8	A	1488	1424	0.00
9	A	1414	1353	5.35
10	A	1383	1323	0.15
11	A	1318	1261	0.42
12	A	1196	1144	0.04
13	A	1107	1059	0.11
14	A	997	954	0.25
15	A	844	807	0.00
16	A	799	764	2.07
17	A	320	307	0.02
18	A	264	252	0.01
19	A	110	105	0.01
20	B	3126	2990	53.61
21	B	3120	2985	86.86
22	B	3077	2944	28.53
23	B	3048	2916	26.21
24	B	3036	2905	30.71
25	B	1507	1442	12.22
26	B	1500	1435	11.40
27	B	1485	1421	0.65
28	B	1417	1355	8.09
29	B	1371	1312	0.76
30	B	1292	1236	0.34
31	B	1157	1107	2.72
32	B	983	941	1.85
33	B	970	928	3.32
34	B	749	717	4.72
35	B	431	413	0.44
36	B	212	203	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29076.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 27817.0 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 mPW1PW91/6-311G**

A	B	C
0.78713	0.12148	0.11410

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

Geometric Data calculated at mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)