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/cc-pVDZ

	hartrees
Energy at 0K	-158.256571
Energy at 298.15K	-158.267221
HF Energy	-158.256571
Nuclear repulsion energy	130.500065

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/cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	129	124	0.00
A_u	226	218	0.00
B_u	256	246	0.07
B_g	268	257	0.00
A_g	428	411	0.00
A_u	741	712	4.58
B_g	808	777	0.00
A_g	858	825	0.00
A_u	954	917	1.59
B_u	974	937	6.47
B_u	1051	1011	0.12
A_g	1100	1057	0.00
A_g	1171	1126	0.00
B_g	1196	1150	0.00
A_u	1278	1229	0.01
B_u	1305	1254	4.18
B_g	1323	1272	0.00
A_g	1384	1331	0.00
B_u	1396	1342	4.21
A_g	1405	1351	0.00
A_g	1461	1405	0.00
B_u	1463	1407	2.10
B_g	1467	1411	0.00
A_u	1470	1413	14.81
A_g	1479	1422	0.00
B_u	1483	1426	7.62
A_g	3035	2918	0.00
B_u	3042	2925	56.37
B_u	3049	2932	66.95
A_g	3051	2933	0.00
B_g	3066	2948	0.00
A_u	3089	2970	27.27
B_g	3130	3010	0.00
A_u	3133	3012	86.42
A_g	3140	3019	0.00
B_u	3141	3020	60.28

Unscaled Zero Point Vibrational Energy (zpe) 28974.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 27858.5 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/cc-pVDZ

A	B	C
0.78115	0.12139	0.11403

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	0.637	0.000
C2	0.418	-0.637	0.000
C3	0.418	1.907	0.000
C4	-0.418	-1.907	0.000
H5	-1.086	0.631	0.881
H6	-1.086	0.631	-0.881
H7	1.086	-0.631	0.881
H8	1.086	-0.631	-0.881
H9	-0.211	2.810	0.000
H10	1.070	1.956	0.888
H11	1.070	1.956	-0.888
H12	0.211	-2.810	0.000
H13	-1.070	-1.956	0.888
H14	-1.070	-1.956	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5239	1.5214	2.5439	1.1051	1.1051	2.1554	2.1554	2.1830	2.1781	2.1781	3.5037	2.8168	2.8168
C2	1.5239		2.5439	1.5214	2.1554	2.1554	1.1051	1.1051	3.5037	2.8168	2.8168	2.1830	2.1781	2.1781
C3	1.5214	2.5439		3.9052	2.1603	2.1603	2.7684	2.7684	1.1008	1.1024	1.1024	4.7216	4.2341	4.2341
C4	2.5439	1.5214	3.9052		2.7684	2.7684	2.1603	2.1603	4.7216	4.2341	4.2341	1.1008	1.1024	1.1024
H5	1.1051	2.1554	2.1603	2.7684		1.7621	2.5114	3.0680	2.5075	2.5302	3.0873	3.7814	2.5870	3.1340
H6	1.1051	2.1554	2.1603	2.7684	1.7621		3.0680	2.5114	2.5075	3.0873	2.5302	3.7814	3.1340	2.5870
H7	2.1554	1.1051	2.7684	2.1603	2.5114	3.0680		1.7621	3.7814	2.5870	3.1340	2.5075	2.5302	3.0873
H8	2.1554	1.1051	2.7684	2.1603	3.0680	2.5114	1.7621		3.7814	3.1340	2.5870	2.5075	3.0873	2.5302
H9	2.1830	3.5037	1.1008	4.7216	2.5075	2.5075	3.7814	3.7814		1.7776	1.7776	5.6357	4.9232	4.9232
H10	2.1781	2.8168	1.1024	4.2341	2.5302	3.0873	2.5870	3.1340	1.7776		1.7758	4.9232	4.4589	4.7995
H11	2.1781	2.8168	1.1024	4.2341	3.0873	2.5302	3.1340	2.5870	1.7776	1.7758		4.9232	4.7995	4.4589
H12	3.5037	2.1830	4.7216	1.1008	3.7814	3.7814	2.5075	2.5075	5.6357	4.9232	4.9232		1.7776	1.7776
H13	2.8168	2.1781	4.2341	1.1024	2.5870	3.1340	2.5302	3.0873	4.9232	4.4589	4.7995	1.7776		1.7758
H14	2.8168	2.1781	4.2341	1.1024	3.1340	2.5870	3.0873	2.5302	4.9232	4.7995	4.4589	1.7776	1.7758

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.308	C1	C2	H7	109.105
C1	C2	H8	109.105	C1	C3	H9	111.714
C1	C3	H11	111.224	C1	C3	H12	30.864
C2	C1	C3	113.308	C2	C1	H5	109.105
C2	C1	H6	109.105	C2	C4	H10	17.194
C2	C4	H13	111.224	C2	C4	H14	111.224
C3	C1	H5	109.655	C3	C1	H6	109.655
C4	C2	H7	109.655	C4	C2	H8	109.655
H5	C1	H6	105.733	H7	C2	H8	105.733
H9	C3	H11	107.580	H9	C3	H12	142.577
H10	C4	H13	94.540	H10	C4	H14	114.643
H11	C3	H12	94.015	H13	C4	H14	107.305

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	C	-0.078
4	C	-0.078
5	H	0.033
6	H	0.033
7	H	0.033
8	H	0.033
9	H	0.039
10	H	0.041
11	H	0.041
12	H	0.039
13	H	0.041
14	H	0.041

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	-28.433	-0.346	0.000
y	-0.346	-28.751	0.000
z	0.000	0.000	-27.818

Traceless
	x	y	z
x	-0.148	-0.346	0.000
y	-0.346	-0.626	0.000
z	0.000	0.000	0.774

Polar
3z²-r²	1.548
x²-y²	0.318
xy	-0.346
xz	0.000
yz	0.000

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

	x	y	z
x	6.664	0.232	0.000
y	0.232	7.937	0.000
z	0.000	0.000	6.362

<r²> (average value of r²) Å²

<r²>	118.743
(<r²>)^1/2	10.897

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-158.255299
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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3024	27.64
2	A	3134	3013	3.27
3	A	3083	2964	25.92
4	A	3053	2936	21.83
5	A	3040	2923	23.55
6	A	1482	1425	0.05
7	A	1476	1419	6.34
8	A	1459	1403	0.09
9	A	1395	1341	3.18
10	A	1374	1321	0.06
11	A	1306	1255	0.28
12	A	1185	1139	0.02
13	A	1118	1075	0.06
14	A	990	952	0.32
15	A	848	816	0.03
16	A	798	767	2.10
17	A	326	314	0.03
18	A	261	251	0.03
19	A	114	109	0.01
20	B	3141	3020	42.28
21	B	3134	3014	64.04
22	B	3087	2968	27.90
23	B	3052	2934	23.93
24	B	3038	2921	31.51
25	B	1476	1419	9.81
26	B	1468	1411	9.53
27	B	1453	1397	0.80
28	B	1402	1348	8.06
29	B	1351	1299	1.93
30	B	1278	1229	0.72
31	B	1150	1105	2.73
32	B	992	954	2.24
33	B	960	923	2.66
34	B	747	718	4.80
35	B	431	414	0.52
36	B	219	211	0.08

Unscaled Zero Point Vibrational Energy (zpe) 28982.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 27866.4 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/cc-pVDZ

A	B	C
0.78115	0.12139	0.11403

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

Geometric Data calculated at PBE1PBE/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/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/cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)