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-pVTZ

	hartrees
Energy at 0K	-158.475322
Energy at 298.15K	-158.485941
HF Energy	-158.475322
Nuclear repulsion energy	131.065244

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-pVTZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	120	0.01
A_u	214	205	0.00
B_g	253	242	0.00
B_u	254	243	0.03
A_g	425	407	0.00
A_u	733	702	4.12
B_g	810	776	0.00
A_g	851	815	0.00
A_u	963	923	1.02
B_u	981	939	6.23
B_u	1036	993	0.01
A_g	1085	1040	0.00
A_g	1176	1127	0.00
B_g	1211	1160	0.00
A_u	1292	1238	0.13
B_u	1324	1268	1.81
B_g	1336	1280	0.00
A_g	1400	1341	0.00
A_g	1409	1350	0.00
B_u	1412	1352	6.27
A_g	1486	1423	0.00
B_u	1489	1427	2.06
B_g	1496	1433	0.00
A_u	1498	1435	15.51
A_g	1503	1440	0.00
B_u	1510	1447	10.23
A_g	3028	2901	0.00
B_u	3036	2909	38.62
B_u	3044	2916	84.00
A_g	3044	2917	0.00
B_g	3050	2923	0.00
A_u	3074	2945	18.73
B_g	3110	2980	0.00
A_u	3113	2983	99.92
A_g	3118	2987	0.00
B_u	3118	2988	69.88

Unscaled Zero Point Vibrational Energy (zpe) 29002.6 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 27787.3 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/aug-cc-pVTZ

A	B	C
0.78997	0.12200	0.11458

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

Geometric Data calculated at mPW1PW91/aug-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	-1.077	0.630	0.873
H6	-1.077	0.630	-0.873
H7	1.077	-0.630	0.873
H8	1.077	-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		1.5217	1.5200	2.5393	1.0941	1.0941	2.1454	2.1454	2.1726	2.1674	2.1674	3.4893	2.8059	2.8059
C2	1.5217		2.5393	1.5200	2.1454	2.1454	1.0941	1.0941	3.4893	2.8059	2.8059	2.1726	2.1674	2.1674
C3	1.5200	2.5393		3.8988	2.1503	2.1503	2.7601	2.7601	1.0904	1.0916	1.0916	4.7063	4.2216	4.2216
C4	2.5393	1.5200	3.8988		2.7601	2.7601	2.1503	2.1503	4.7063	4.2216	4.2216	1.0904	1.0916	1.0916
H5	1.0941	2.1454	2.1503	2.7601		1.7468	2.4964	3.0469	2.4940	2.5145	3.0655	3.7629	2.5802	3.1196
H6	1.0941	2.1454	2.1503	2.7601	1.7468		3.0469	2.4964	2.4940	3.0655	2.5145	3.7629	3.1196	2.5802
H7	2.1454	1.0941	2.7601	2.1503	2.4964	3.0469		1.7468	3.7629	2.5802	3.1196	2.4940	2.5145	3.0655
H8	2.1454	1.0941	2.7601	2.1503	3.0469	2.4964	1.7468		3.7629	3.1196	2.5802	2.4940	3.0655	2.5145
H9	2.1726	3.4893	1.0904	4.7063	2.4940	2.4940	3.7629	3.7629		1.7615	1.7615	5.6103	4.9038	4.9038
H10	2.1674	2.8059	1.0916	4.2216	2.5145	3.0655	2.5802	3.1196	1.7615		1.7601	4.9038	4.4416	4.7777
H11	2.1674	2.8059	1.0916	4.2216	3.0655	2.5145	3.1196	2.5802	1.7615	1.7601		4.9038	4.7777	4.4416
H12	3.4893	2.1726	4.7063	1.0904	3.7629	3.7629	2.4940	2.4940	5.6103	4.9038	4.9038		1.7615	1.7615
H13	2.8059	2.1674	4.2216	1.0916	2.5802	3.1196	2.5145	3.0655	4.9038	4.4416	4.7777	1.7615		1.7601
H14	2.8059	2.1674	4.2216	1.0916	3.1196	2.5802	3.0655	2.5145	4.9038	4.7777	4.4416	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	113.192	C1	C2	H7	109.109
C1	C2	H8	109.109	C1	C3	H9	111.615
C1	C3	H11	111.117	C1	C3	H12	30.837
C2	C1	C3	113.192	C2	C1	H5	109.109
C2	C1	H6	109.109	C2	C4	H10	17.212
C2	C4	H13	111.117	C2	C4	H14	111.117
C3	C1	H5	109.615	C3	C1	H6	109.615
C4	C2	H7	109.615	C4	C2	H8	109.615
H5	C1	H6	105.942	H7	C2	H8	105.942
H9	C3	H11	107.669	H9	C3	H12	142.452
H10	C4	H13	94.446	H10	C4	H14	114.436
H11	C3	H12	93.946	H13	C4	H14	107.461

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	C	-0.725
4	C	-0.725
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176
9	H	0.157
10	H	0.201
11	H	0.201
12	H	0.157
13	H	0.201
14	H	0.201

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	-28.651	-0.447	0.000
y	-0.447	-29.069	0.000
z	0.000	0.000	-27.828

Traceless
	x	y	z
x	-0.202	-0.447	0.000
y	-0.447	-0.830	0.000
z	0.000	0.000	1.032

Polar
3z²-r²	2.065
x²-y²	0.419
xy	-0.447
xz	0.000
yz	0.000

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

	x	y	z
x	7.525	0.335	0.000
y	0.335	8.974	0.000
z	0.000	0.000	7.032

<r²> (average value of r²) Å²

<r²>	118.207
(<r²>)^1/2	10.872

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.473952
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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2995	34.61
2	A	3114	2983	2.27
3	A	3068	2940	25.87
4	A	3048	2920	27.62
5	A	3031	2904	16.26
6	A	1510	1446	1.05
7	A	1503	1440	6.31
8	A	1485	1423	0.00
9	A	1411	1352	4.29
10	A	1380	1322	0.32
11	A	1316	1261	0.35
12	A	1197	1147	0.07
13	A	1104	1058	0.14
14	A	994	953	0.27
15	A	842	807	0.00
16	A	795	762	1.92
17	A	318	305	0.04
18	A	259	248	0.01
19	A	107	103	0.00
20	B	3121	2990	45.80
21	B	3115	2984	75.96
22	B	3071	2943	27.32
23	B	3046	2919	25.77
24	B	3032	2905	28.65
25	B	1503	1441	11.60
26	B	1496	1433	9.75
27	B	1482	1420	0.41
28	B	1413	1354	7.46
29	B	1373	1315	0.88
30	B	1291	1237	0.30
31	B	1158	1109	2.25
32	B	981	940	1.75
33	B	968	927	2.63
34	B	747	715	4.24
35	B	428	410	0.40
36	B	208	199	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29019.2 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 27803.3 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/aug-cc-pVTZ

A	B	C
0.78997	0.12200	0.11458

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

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

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)