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/cc-pVTZ

	hartrees
Energy at 0K	-158.474465
Energy at 298.15K	-158.485092
HF Energy	-158.474465
Nuclear repulsion energy	131.060633

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/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_u	254	243	0.03
B_g	255	245	0.00
A_g	425	407	0.00
A_u	736	706	4.35
B_g	811	778	0.00
A_g	852	817	0.00
A_u	964	925	1.13
B_u	981	941	6.66
B_u	1037	995	0.02
A_g	1086	1042	0.00
A_g	1177	1129	0.00
B_g	1212	1162	0.00
A_u	1293	1240	0.10
B_u	1325	1271	1.82
B_g	1337	1282	0.00
A_g	1401	1344	0.00
A_g	1411	1354	0.00
B_u	1413	1356	6.47
A_g	1488	1427	0.00
B_u	1491	1430	2.04
B_g	1498	1437	0.00
A_u	1500	1438	15.02
A_g	1505	1443	0.00
B_u	1512	1451	9.60
A_g	3029	2906	0.00
B_u	3038	2914	35.38
B_u	3045	2921	86.51
A_g	3046	2921	0.00
B_g	3052	2928	0.00
A_u	3076	2950	19.09
B_g	3112	2985	0.00
A_u	3115	2988	103.78
A_g	3120	2992	0.00
B_u	3120	2993	71.86

Unscaled Zero Point Vibrational Energy (zpe) 29028.1 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 27843.8 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/cc-pVTZ

A	B	C
0.78987	0.12199	0.11457

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

Geometric Data calculated at mPW1PW91/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	1.904	0.000
C4	-0.419	-1.904	0.000
H5	-1.078	0.630	0.873
H6	-1.078	0.630	-0.873
H7	1.078	-0.630	0.873
H8	1.078	-0.630	-0.873
H9	-0.206	2.798	0.000
H10	1.063	1.950	0.880
H11	1.063	1.950	-0.880
H12	0.206	-2.798	0.000
H13	-1.063	-1.950	0.880
H14	-1.063	-1.950	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5218	1.5201	2.5393	1.0940	1.0940	2.1455	2.1455	2.1728	2.1675	2.1675	3.4894	2.8060	2.8060
C2	1.5218		2.5393	1.5201	2.1455	2.1455	1.0940	1.0940	3.4894	2.8060	2.8060	2.1728	2.1675	2.1675
C3	1.5201	2.5393		3.8989	2.1504	2.1504	2.7602	2.7602	1.0904	1.0916	1.0916	4.7065	4.2217	4.2217
C4	2.5393	1.5201	3.8989		2.7602	2.7602	2.1504	2.1504	4.7065	4.2217	4.2217	1.0904	1.0916	1.0916
H5	1.0940	2.1455	2.1504	2.7602		1.7466	2.4968	3.0471	2.4942	2.5148	3.0657	3.7630	2.5803	3.1196
H6	1.0940	2.1455	2.1504	2.7602	1.7466		3.0471	2.4968	2.4942	3.0657	2.5148	3.7630	3.1196	2.5803
H7	2.1455	1.0940	2.7602	2.1504	2.4968	3.0471		1.7466	3.7630	2.5803	3.1196	2.4942	2.5148	3.0657
H8	2.1455	1.0940	2.7602	2.1504	3.0471	2.4968	1.7466		3.7630	3.1196	2.5803	2.4942	3.0657	2.5148
H9	2.1728	3.4894	1.0904	4.7065	2.4942	2.4942	3.7630	3.7630		1.7615	1.7615	5.6105	4.9041	4.9041
H10	2.1675	2.8060	1.0916	4.2217	2.5148	3.0657	2.5803	3.1196	1.7615		1.7601	4.9041	4.4418	4.7778
H11	2.1675	2.8060	1.0916	4.2217	3.0657	2.5148	3.1196	2.5803	1.7615	1.7601		4.9041	4.7778	4.4418
H12	3.4894	2.1728	4.7065	1.0904	3.7630	3.7630	2.4942	2.4942	5.6105	4.9041	4.9041		1.7615	1.7615
H13	2.8060	2.1675	4.2217	1.0916	2.5803	3.1196	2.5148	3.0657	4.9041	4.4418	4.7778	1.7615		1.7601
H14	2.8060	2.1675	4.2217	1.0916	3.1196	2.5803	3.0657	2.5148	4.9041	4.7778	4.4418	1.7615	1.7601

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.186	C1	C2	H7	109.115
C1	C2	H8	109.115	C1	C3	H9	111.622
C1	C3	H11	111.122	C1	C3	H12	30.838
C2	C1	C3	113.186	C2	C1	H5	109.115
C2	C1	H6	109.115	C2	C4	H10	17.212
C2	C4	H13	111.122	C2	C4	H14	111.122
C3	C1	H5	109.621	C3	C1	H6	109.621
C4	C2	H7	109.621	C4	C2	H8	109.621
H5	C1	H6	105.925	H7	C2	H8	105.925
H9	C3	H11	107.664	H9	C3	H12	142.459
H10	C4	H13	94.451	H10	C4	H14	114.438
H11	C3	H12	93.949	H13	C4	H14	107.453

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.267
4	C	-0.267
5	H	0.074
6	H	0.074
7	H	0.074
8	H	0.074
9	H	0.087
10	H	0.082
11	H	0.082
12	H	0.087
13	H	0.082
14	H	0.082

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	-28.559	-0.421	0.000
y	-0.421	-28.973	0.000
z	0.000	0.000	-27.791

Traceless
	x	y	z
x	-0.177	-0.421	0.000
y	-0.421	-0.798	0.000
z	0.000	0.000	0.974

Polar
3z²-r²	1.949
x²-y²	0.414
xy	-0.421
xz	0.000
yz	0.000

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

	x	y	z
x	7.150	0.289	0.000
y	0.289	8.587	0.000
z	0.000	0.000	6.761

<r²> (average value of r²) Å²

<r²>	118.167
(<r²>)^1/2	10.870

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-158.473102
Energy at 298.15K
Nuclear repulsion energy	132.808302

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3000	36.34
2	A	3115	2988	2.35
3	A	3070	2945	26.31
4	A	3049	2925	27.48
5	A	3033	2909	15.96
6	A	1511	1450	0.99
7	A	1505	1443	6.09
8	A	1487	1426	0.00
9	A	1413	1356	4.34
10	A	1381	1325	0.30
11	A	1317	1263	0.34
12	A	1198	1149	0.06
13	A	1105	1060	0.13
14	A	995	955	0.25
15	A	843	809	0.00
16	A	797	764	2.06
17	A	319	306	0.04
18	A	259	248	0.01
19	A	108	104	0.00
20	B	3122	2995	46.90
21	B	3116	2989	78.55
22	B	3073	2948	27.56
23	B	3048	2923	25.40
24	B	3034	2911	28.27
25	B	1505	1444	11.27
26	B	1497	1436	9.55
27	B	1484	1423	0.42
28	B	1415	1357	7.37
29	B	1374	1318	0.98
30	B	1292	1239	0.32
31	B	1159	1111	2.36
32	B	982	942	1.84
33	B	969	929	2.77
34	B	748	718	4.46
35	B	429	411	0.43
36	B	210	201	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29044.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 27859.3 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/cc-pVTZ

A	B	C
0.78987	0.12199	0.11457

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

Geometric Data calculated at mPW1PW91/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: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)