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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.420827
Energy at 298.15K	-158.431467
HF Energy	-158.420827
Nuclear repulsion energy	130.410872

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 wB97X-D/aug-cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	114	110	0.01
A_u	225	216	0.00
B_g	257	246	0.00
B_u	268	256	0.02
A_g	434	415	0.00
A_u	726	695	3.23
B_g	811	777	0.00
A_g	852	815	0.00
A_u	965	923	0.86
B_u	977	935	5.42
B_u	1041	996	0.10
A_g	1090	1044	0.00
A_g	1172	1122	0.00
B_g	1199	1148	0.00
A_u	1287	1232	0.08
B_u	1313	1257	1.37
B_g	1331	1274	0.00
A_g	1388	1329	0.00
B_u	1401	1341	7.55
A_g	1410	1350	0.00
B_u	1465	1402	3.08
A_g	1467	1405	0.00
A_g	1478	1415	0.00
B_g	1482	1418	0.00
A_u	1484	1420	15.55
B_u	1485	1422	9.43
A_g	3036	2907	0.00
B_u	3040	2910	52.21
A_g	3042	2913	0.00
B_u	3045	2915	84.90
B_g	3067	2936	0.00
A_u	3088	2956	15.91
B_g	3117	2984	0.00
A_u	3121	2988	119.93
A_g	3126	2992	0.00
B_u	3127	2993	78.75

Unscaled Zero Point Vibrational Energy (zpe) 28964.1 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 27727.3 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.77903	0.12110	0.11373

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.637	0.000
C2	0.422	-0.637	0.000
C3	0.422	1.911	0.000
C4	-0.422	-1.911	0.000
H5	-1.083	0.633	0.881
H6	-1.083	0.633	-0.881
H7	1.083	-0.633	0.881
H8	1.083	-0.633	-0.881
H9	-0.209	2.810	0.000
H10	1.069	1.953	0.888
H11	1.069	1.953	-0.888
H12	0.209	-2.810	0.000
H13	-1.069	-1.953	0.888
H14	-1.069	-1.953	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5283	1.5272	2.5480	1.1015	1.1015	2.1569	2.1569	2.1832	2.1774	2.1774	3.5047	2.8136	2.8136
C2	1.5283		2.5480	1.5272	2.1569	2.1569	1.1015	1.1015	3.5047	2.8136	2.8136	2.1832	2.1774	2.1774
C3	1.5272	2.5480		3.9133	2.1616	2.1616	2.7717	2.7717	1.0984	1.0997	1.0997	4.7257	4.2353	4.2353
C4	2.5480	1.5272	3.9133		2.7717	2.7717	2.1616	2.1616	4.7257	4.2353	4.2353	1.0984	1.0997	1.0997
H5	1.1015	2.1569	2.1616	2.7717		1.7620	2.5081	3.0652	2.5062	2.5246	3.0826	3.7812	2.5856	3.1327
H6	1.1015	2.1569	2.1616	2.7717	1.7620		3.0652	2.5081	2.5062	3.0826	2.5246	3.7812	3.1327	2.5856
H7	2.1569	1.1015	2.7717	2.1616	2.5081	3.0652		1.7620	3.7812	2.5856	3.1327	2.5062	2.5246	3.0826
H8	2.1569	1.1015	2.7717	2.1616	3.0652	2.5081	1.7620		3.7812	3.1327	2.5856	2.5062	3.0826	2.5246
H9	2.1832	3.5047	1.0984	4.7257	2.5062	2.5062	3.7812	3.7812		1.7767	1.7767	5.6359	4.9208	4.9208
H10	2.1774	2.8136	1.0997	4.2353	2.5246	3.0826	2.5856	3.1327	1.7767		1.7755	4.9208	4.4528	4.7937
H11	2.1774	2.8136	1.0997	4.2353	3.0826	2.5246	3.1327	2.5856	1.7767	1.7755		4.9208	4.7937	4.4528
H12	3.5047	2.1832	4.7257	1.0984	3.7812	3.7812	2.5062	2.5062	5.6359	4.9208	4.9208		1.7767	1.7767
H13	2.8136	2.1774	4.2353	1.0997	2.5856	3.1327	2.5246	3.0826	4.9208	4.4528	4.7937	1.7767		1.7755
H14	2.8136	2.1774	4.2353	1.0997	3.1327	2.5856	3.0826	2.5246	4.9208	4.7937	4.4528	1.7767	1.7755

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.006	C1	C2	H7	109.124
C1	C2	H8	109.124	C1	C3	H9	111.464
C1	C3	H11	110.922	C1	C3	H12	30.931
C2	C1	C3	113.006	C2	C1	H5	109.124
C2	C1	H6	109.124	C2	C4	H10	17.266
C2	C4	H13	110.922	C2	C4	H14	110.922
C3	C1	H5	109.566	C3	C1	H6	109.566
C4	C2	H7	109.566	C4	C2	H8	109.566
H5	C1	H6	106.227	H7	C2	H8	106.227
H9	C3	H11	107.857	H9	C3	H12	142.395
H10	C4	H13	94.189	H10	C4	H14	114.298
H11	C3	H12	93.715	H13	C4	H14	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.680
2	C	0.680
3	C	0.523
4	C	0.523
5	H	-0.356
6	H	-0.356
7	H	-0.356
8	H	-0.356
9	H	-0.166
10	H	-0.163
11	H	-0.163
12	H	-0.166
13	H	-0.163
14	H	-0.163

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	-28.830	-0.460	0.000
y	-0.460	-29.152	0.000
z	0.000	0.000	-27.947

Traceless
	x	y	z
x	-0.280	-0.460	0.000
y	-0.460	-0.763	0.000
z	0.000	0.000	1.044

Polar
3z²-r²	2.087
x²-y²	0.322
xy	-0.460
xz	0.000
yz	0.000

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

	x	y	z
x	7.645	0.320	0.000
y	0.320	9.011	0.000
z	0.000	0.000	7.155

<r²> (average value of r²) Å²

<r²>	119.095
(<r²>)^1/2	10.913

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.420076
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 wB97X-D/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3002	29.09
2	A	3123	2989	8.05
3	A	3083	2952	26.85
4	A	3046	2916	20.97
5	A	3042	2912	34.92
6	A	1499	1435	0.87
7	A	1485	1422	5.20
8	A	1470	1407	0.44
9	A	1403	1343	4.67
10	A	1373	1315	0.00
11	A	1311	1255	0.58
12	A	1191	1140	0.05
13	A	1111	1063	0.13
14	A	998	956	0.25
15	A	842	806	0.06
16	A	801	767	1.52
17	A	315	301	0.04
18	A	292	280	0.01
19	A	121	115	0.00
20	B	3132	2998	62.46
21	B	3123	2989	87.80
22	B	3088	2956	22.94
23	B	3044	2914	27.14
24	B	3041	2911	32.92
25	B	1486	1423	14.02
26	B	1478	1415	7.52
27	B	1465	1402	0.85
28	B	1411	1351	7.67
29	B	1360	1302	0.49
30	B	1280	1225	0.38
31	B	1152	1103	2.20
32	B	986	944	1.81
33	B	960	919	2.16
34	B	744	712	3.50
35	B	445	426	0.33
36	B	206	197	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29020.8 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 27781.6 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.77903	0.12110	0.11373

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

Geometric Data calculated at wB97X-D/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: wB97X-D/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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)