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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.265263
Energy at 298.15K	-158.275875
HF Energy	-158.265263
Nuclear repulsion energy	130.589189

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 PBE1PBE/aug-cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	118	0.01
A_u	218	210	0.00
B_g	256	246	0.00
B_u	257	247	0.03
A_g	427	411	0.00
A_u	727	699	3.79
B_g	802	771	0.00
A_g	853	820	0.00
A_u	950	913	0.94
B_u	969	931	5.79
B_u	1048	1007	0.19
A_g	1096	1054	0.00
A_g	1168	1123	0.00
B_g	1193	1148	0.00
A_u	1275	1226	0.12
B_u	1299	1249	1.61
B_g	1318	1268	0.00
A_g	1379	1326	0.00
B_u	1390	1336	7.03
A_g	1396	1342	0.00
A_g	1462	1406	0.00
B_u	1462	1406	2.43
B_g	1468	1412	0.00
A_u	1470	1414	15.60
A_g	1476	1420	0.00
B_u	1483	1426	9.40
A_g	3035	2918	0.00
B_u	3042	2926	24.92
B_u	3046	2929	104.24
A_g	3046	2929	0.00
B_g	3065	2948	0.00
A_u	3089	2970	20.33
B_g	3123	3003	0.00
A_u	3126	3006	103.77
A_g	3133	3013	0.00
B_u	3134	3013	70.45

Unscaled Zero Point Vibrational Energy (zpe) 28900.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 27791.1 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.78238	0.12144	0.11408

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

Geometric Data calculated at PBE1PBE/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	1.907	0.000
C4	-0.419	-1.907	0.000
H5	-1.083	0.631	0.880
H6	-1.083	0.631	-0.880
H7	1.083	-0.631	0.880
H8	1.083	-0.631	-0.880
H9	-0.211	2.807	0.000
H10	1.068	1.954	0.887
H11	1.068	1.954	-0.887
H12	0.211	-2.807	0.000
H13	-1.068	-1.954	0.887
H14	-1.068	-1.954	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5243	1.5226	2.5439	1.1021	1.1021	2.1535	2.1535	2.1805	2.1757	2.1757	3.5008	2.8139	2.8139
C2	1.5243		2.5439	1.5226	2.1535	2.1535	1.1021	1.1021	3.5008	2.8139	2.8139	2.1805	2.1757	2.1757
C3	1.5226	2.5439		3.9059	2.1583	2.1583	2.7677	2.7677	1.0985	1.0999	1.0999	4.7191	4.2318	4.2318
C4	2.5439	1.5226	3.9059		2.7677	2.7677	2.1583	2.1583	4.7191	4.2318	4.2318	1.0985	1.0999	1.0999
H5	1.1021	2.1535	2.1583	2.7677		1.7600	2.5066	3.0628	2.5035	2.5247	3.0816	3.7777	2.5853	3.1315
H6	1.1021	2.1535	2.1583	2.7677	1.7600		3.0628	2.5066	2.5035	3.0816	2.5247	3.7777	3.1315	2.5853
H7	2.1535	1.1021	2.7677	2.1583	2.5066	3.0628		1.7600	3.7777	2.5853	3.1315	2.5035	2.5247	3.0816
H8	2.1535	1.1021	2.7677	2.1583	3.0628	2.5066	1.7600		3.7777	3.1315	2.5853	2.5035	3.0816	2.5247
H9	2.1805	3.5008	1.0985	4.7191	2.5035	2.5035	3.7777	3.7777		1.7750	1.7750	5.6299	4.9181	4.9181
H10	2.1757	2.8139	1.0999	4.2318	2.5247	3.0816	2.5853	3.1315	1.7750		1.7740	4.9181	4.4534	4.7938
H11	2.1757	2.8139	1.0999	4.2318	3.0816	2.5247	3.1315	2.5853	1.7750	1.7740		4.9181	4.7938	4.4534
H12	3.5008	2.1805	4.7191	1.0985	3.7777	3.7777	2.5035	2.5035	5.6299	4.9181	4.9181		1.7750	1.7750
H13	2.8139	2.1757	4.2318	1.0999	2.5853	3.1315	2.5247	3.0816	4.9181	4.4534	4.7938	1.7750		1.7740
H14	2.8139	2.1757	4.2318	1.0999	3.1315	2.5853	3.0816	2.5247	4.9181	4.7938	4.4534	1.7750	1.7740

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.219	C1	C2	H7	109.100
C1	C2	H8	109.100	C1	C3	H9	111.566
C1	C3	H11	111.103	C1	C3	H12	30.886
C2	C1	C3	113.219	C2	C1	H5	109.100
C2	C1	H6	109.100	C2	C4	H10	17.222
C2	C4	H13	111.103	C2	C4	H14	111.103
C3	C1	H5	109.597	C3	C1	H6	109.597
C4	C2	H7	109.597	C4	C2	H8	109.597
H5	C1	H6	105.970	H7	C2	H8	105.970
H9	C3	H11	107.689	H9	C3	H12	142.452
H10	C4	H13	94.404	H10	C4	H14	114.510
H11	C3	H12	93.912	H13	C4	H14	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.529
2	C	0.529
3	C	0.445
4	C	0.445
5	H	-0.287
6	H	-0.287
7	H	-0.287
8	H	-0.287
9	H	-0.147
10	H	-0.126
11	H	-0.126
12	H	-0.147
13	H	-0.126
14	H	-0.126

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	-28.882	-0.461	0.000
y	-0.461	-29.254	0.000
z	0.000	0.000	-28.022

Traceless
	x	y	z
x	-0.244	-0.461	0.000
y	-0.461	-0.802	0.000
z	0.000	0.000	1.046

Polar
3z²-r²	2.092
x²-y²	0.372
xy	-0.461
xz	0.000
yz	0.000

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

	x	y	z
x	7.649	0.332	0.000
y	0.332	9.090	0.000
z	0.000	0.000	7.151

<r²> (average value of r²) Å²

<r²>	118.885
(<r²>)^1/2	10.903

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.264099
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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3019	32.23
2	A	3127	3007	3.28
3	A	3083	2964	26.91
4	A	3050	2933	24.84
5	A	3039	2922	22.63
6	A	1483	1426	0.68
7	A	1478	1421	6.21
8	A	1460	1403	0.07
9	A	1390	1337	4.96
10	A	1366	1314	0.00
11	A	1301	1251	0.42
12	A	1184	1139	0.04
13	A	1114	1071	0.11
14	A	986	948	0.20
15	A	845	813	0.08
16	A	791	761	1.76
17	A	320	308	0.03
18	A	267	256	0.02
19	A	113	109	0.00
20	B	3135	3015	49.53
21	B	3128	3008	77.36
22	B	3087	2969	26.00
23	B	3048	2931	27.08
24	B	3039	2923	31.55
25	B	1475	1418	13.60
26	B	1469	1413	8.16
27	B	1455	1399	0.63
28	B	1396	1343	7.97
29	B	1346	1295	0.40
30	B	1273	1225	0.39
31	B	1147	1103	2.18
32	B	988	950	2.14
33	B	955	918	2.13
34	B	739	710	3.98
35	B	434	418	0.39
36	B	214	206	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28931.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 27820.5 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.78238	0.12144	0.11408

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

Geometric Data calculated at PBE1PBE/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: PBE1PBE/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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)