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/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.432493
Energy at 298.15K	-158.443108
HF Energy	-158.432493
Nuclear repulsion energy	130.581230

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/aug-cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	117	0.01
A_u	218	209	0.00
B_g	255	244	0.00
B_u	258	247	0.03
A_g	427	409	0.00
A_u	729	698	3.67
B_g	805	772	0.00
A_g	853	817	0.00
A_u	954	914	0.91
B_u	973	932	5.66
B_u	1045	1001	0.15
A_g	1094	1048	0.00
A_g	1170	1121	0.00
B_g	1198	1148	0.00
A_u	1280	1227	0.11
B_u	1305	1251	1.85
B_g	1323	1268	0.00
A_g	1385	1327	0.00
B_u	1396	1338	6.40
A_g	1400	1341	0.00
A_g	1469	1407	0.00
B_u	1469	1408	2.39
B_g	1476	1414	0.00
A_u	1477	1416	15.03
A_g	1483	1421	0.00
B_u	1490	1428	9.06
A_g	3039	2912	0.00
B_u	3046	2919	26.16
B_u	3050	2923	107.60
A_g	3050	2923	0.00
B_g	3068	2940	0.00
A_u	3091	2962	20.68
B_g	3125	2995	0.00
A_u	3129	2998	109.62
A_g	3134	3004	0.00
B_u	3135	3004	74.97

Unscaled Zero Point Vibrational Energy (zpe) 28958.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 27750.5 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/aug-cc-pVDZ

A	B	C
0.78329	0.12129	0.11394

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

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	1.909	0.000
C4	-0.419	-1.909	0.000
H5	-1.082	0.633	0.879
H6	-1.082	0.633	-0.879
H7	1.082	-0.633	0.879
H8	1.082	-0.633	-0.879
H9	-0.212	2.807	0.000
H10	1.067	1.956	0.886
H11	1.067	1.956	-0.886
H12	0.212	-2.807	0.000
H13	-1.067	-1.956	0.886
H14	-1.067	-1.956	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5252	1.5234	2.5460	1.1008	1.1008	2.1535	2.1535	2.1795	2.1758	2.1758	3.5010	2.8161	2.8161
C2	1.5252		2.5460	1.5234	2.1535	2.1535	1.1008	1.1008	3.5010	2.8161	2.8161	2.1795	2.1758	2.1758
C3	1.5234	2.5460		3.9088	2.1575	2.1575	2.7697	2.7697	1.0973	1.0987	1.0987	4.7201	4.2348	4.2348
C4	2.5460	1.5234	3.9088		2.7697	2.7697	2.1575	2.1575	4.7201	4.2348	4.2348	1.0973	1.0987	1.0987
H5	1.1008	2.1535	2.1575	2.7697		1.7581	2.5064	3.0615	2.5012	2.5237	3.0798	3.7782	2.5889	3.1334
H6	1.1008	2.1535	2.1575	2.7697	1.7581		3.0615	2.5064	2.5012	3.0798	2.5237	3.7782	3.1334	2.5889
H7	2.1535	1.1008	2.7697	2.1575	2.5064	3.0615		1.7581	3.7782	2.5889	3.1334	2.5012	2.5237	3.0798
H8	2.1535	1.1008	2.7697	2.1575	3.0615	2.5064	1.7581		3.7782	3.1334	2.5889	2.5012	3.0798	2.5237
H9	2.1795	3.5010	1.0973	4.7201	2.5012	2.5012	3.7782	3.7782		1.7731	1.7731	5.6293	4.9196	4.9196
H10	2.1758	2.8161	1.0987	4.2348	2.5237	3.0798	2.5889	3.1334	1.7731		1.7723	4.9196	4.4566	4.7961
H11	2.1758	2.8161	1.0987	4.2348	3.0798	2.5237	3.1334	2.5889	1.7731	1.7723		4.9196	4.7961	4.4566
H12	3.5010	2.1795	4.7201	1.0973	3.7782	3.7782	2.5012	2.5012	5.6293	4.9196	4.9196		1.7731	1.7731
H13	2.8161	2.1758	4.2348	1.0987	2.5889	3.1334	2.5237	3.0798	4.9196	4.4566	4.7961	1.7731		1.7723
H14	2.8161	2.1758	4.2348	1.0987	3.1334	2.5889	3.0798	2.5237	4.9196	4.7961	4.4566	1.7731	1.7723

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.262	C1	C2	H7	109.118
C1	C2	H8	109.118	C1	C3	H9	111.501
C1	C3	H11	111.129	C1	C3	H12	30.874
C2	C1	C3	113.262	C2	C1	H5	109.118
C2	C1	H6	109.118	C2	C4	H10	17.216
C2	C4	H13	111.129	C2	C4	H14	111.129
C3	C1	H5	109.551	C3	C1	H6	109.551
C4	C2	H7	109.551	C4	C2	H8	109.551
H5	C1	H6	105.981	H7	C2	H8	105.981
H9	C3	H11	107.685	H9	C3	H12	142.376
H10	C4	H13	94.443	H10	C4	H14	114.521
H11	C3	H12	93.954	H13	C4	H14	107.526

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.521
2	C	0.521
3	C	0.413
4	C	0.413
5	H	-0.280
6	H	-0.280
7	H	-0.280
8	H	-0.280
9	H	-0.136
10	H	-0.119
11	H	-0.119
12	H	-0.136
13	H	-0.119
14	H	-0.119

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	-28.779	-0.457	0.000
y	-0.457	-29.169	0.000
z	0.000	0.000	-27.927

Traceless
	x	y	z
x	-0.232	-0.457	0.000
y	-0.457	-0.815	0.000
z	0.000	0.000	1.047

Polar
3z²-r²	2.093
x²-y²	0.389
xy	-0.457
xz	0.000
yz	0.000

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

	x	y	z
x	7.597	0.331	0.000
y	0.331	9.041	0.000
z	0.000	0.000	7.099

<r²> (average value of r²) Å²

<r²>	118.914
(<r²>)^1/2	10.905

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.431250
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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3011	35.02
2	A	3130	2999	2.64
3	A	3085	2956	27.95
4	A	3054	2927	25.36
5	A	3043	2916	24.14
6	A	1490	1428	0.68
7	A	1485	1423	5.96
8	A	1466	1405	0.08
9	A	1396	1338	4.60
10	A	1370	1313	0.02
11	A	1305	1251	0.40
12	A	1188	1138	0.05
13	A	1113	1066	0.12
14	A	989	948	0.21
15	A	844	809	0.05
16	A	793	760	1.73
17	A	319	306	0.03
18	A	265	254	0.02
19	A	112	108	0.00
20	B	3137	3006	51.55
21	B	3131	3000	82.79
22	B	3090	2961	27.48
23	B	3052	2925	28.31
24	B	3043	2916	32.24
25	B	1482	1420	13.17
26	B	1476	1415	7.73
27	B	1463	1402	0.59
28	B	1402	1343	7.68
29	B	1353	1296	0.61
30	B	1278	1225	0.40
31	B	1150	1102	2.16
32	B	987	946	2.08
33	B	959	919	2.07
34	B	741	710	3.85
35	B	435	417	0.37
36	B	213	204	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28989.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 27780.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.78329	0.12129	0.11394

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

Geometric Data calculated at mPW1PW91/aug-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: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)