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 PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-158.229927
Energy at 298.15K	-158.240424
HF Energy	-158.229927
Nuclear repulsion energy	129.707872

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 PBEPBEultrafine/6-31+G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	119	117	0.01
A_u	219	216	0.00
B_u	251	248	0.01
B_g	256	253	0.00
A_g	415	410	0.00
A_u	716	708	4.16
B_g	787	778	0.00
A_g	825	815	0.00
A_u	931	921	1.39
B_u	950	939	7.71
B_u	1004	992	0.10
A_g	1053	1041	0.00
A_g	1134	1121	0.00
B_g	1166	1153	0.00
A_u	1246	1231	0.21
B_u	1272	1257	2.66
B_g	1288	1273	0.00
A_g	1346	1331	0.00
A_g	1363	1348	0.00
B_u	1367	1351	7.68
A_g	1441	1424	0.00
B_u	1445	1429	2.60
B_g	1454	1437	0.00
A_u	1456	1439	19.64
A_g	1460	1443	0.00
B_u	1464	1447	11.93
A_g	2950	2916	0.00
B_u	2958	2924	56.28
B_u	2969	2935	90.23
A_g	2970	2936	0.00
B_g	2978	2944	0.00
A_u	3001	2967	28.06
B_g	3042	3007	0.00
A_u	3044	3009	101.88
A_g	3050	3015	0.00
B_u	3050	3016	72.99

Unscaled Zero Point Vibrational Energy (zpe) 28218.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 27896.5 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 PBEPBEultrafine/6-31+G**

A	B	C
0.77484	0.11946	0.11225

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.642	0.000
C2	0.422	-0.642	0.000
C3	0.422	1.924	0.000
C4	-0.422	-1.924	0.000
H5	-1.088	0.637	0.884
H6	-1.088	0.637	-0.884
H7	1.088	-0.637	0.884
H8	1.088	-0.637	-0.884
H9	-0.211	2.827	0.000
H10	1.073	1.972	0.890
H11	1.073	1.972	-0.890
H12	0.211	-2.827	0.000
H13	-1.073	-1.972	0.890
H14	-1.073	-1.972	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5361	1.5341	2.5658	1.1072	1.1072	2.1672	2.1672	2.1952	2.1900	2.1900	3.5265	2.8375	2.8375
C2	1.5361		2.5658	1.5341	2.1672	2.1672	1.1072	1.1072	3.5265	2.8375	2.8375	2.1952	2.1900	2.1900
C3	1.5341	2.5658		3.9388	2.1719	2.1719	2.7897	2.7897	1.1030	1.1042	1.1042	4.7556	4.2668	4.2668
C4	2.5658	1.5341	3.9388		2.7897	2.7897	2.1719	2.1719	4.7556	4.2668	4.2668	1.1030	1.1042	1.1042
H5	1.1072	2.1672	2.1719	2.7897		1.7676	2.5221	3.0798	2.5196	2.5409	3.0988	3.8039	2.6091	3.1550
H6	1.1072	2.1672	2.1719	2.7897	1.7676		3.0798	2.5221	2.5196	3.0988	2.5409	3.8039	3.1550	2.6091
H7	2.1672	1.1072	2.7897	2.1719	2.5221	3.0798		1.7676	3.8039	2.6091	3.1550	2.5196	2.5409	3.0988
H8	2.1672	1.1072	2.7897	2.1719	3.0798	2.5221	1.7676		3.8039	3.1550	2.6091	2.5196	3.0988	2.5409
H9	2.1952	3.5265	1.1030	4.7556	2.5196	2.5196	3.8039	3.8039		1.7813	1.7813	5.6701	4.9568	4.9568
H10	2.1900	2.8375	1.1042	4.2668	2.5409	3.0988	2.6091	3.1550	1.7813		1.7802	4.9568	4.4907	4.8307
H11	2.1900	2.8375	1.1042	4.2668	3.0988	2.5409	3.1550	2.6091	1.7813	1.7802		4.9568	4.8307	4.4907
H12	3.5265	2.1952	4.7556	1.1030	3.8039	3.8039	2.5196	2.5196	5.6701	4.9568	4.9568		1.7813	1.7813
H13	2.8375	2.1900	4.2668	1.1042	2.6091	3.1550	2.5409	3.0988	4.9568	4.4907	4.8307	1.7813		1.7802
H14	2.8375	2.1900	4.2668	1.1042	3.1550	2.6091	3.0988	2.5409	4.9568	4.8307	4.4907	1.7813	1.7802

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.379	C1	C2	H7	109.064
C1	C2	H8	109.064	C1	C3	H9	111.656
C1	C3	H11	111.162	C1	C3	H12	30.801
C2	C1	C3	113.379	C2	C1	H5	109.064
C2	C1	H6	109.064	C2	C4	H10	17.179
C2	C4	H13	111.162	C2	C4	H14	111.162
C3	C1	H5	109.570	C3	C1	H6	109.570
C4	C2	H7	109.570	C4	C2	H8	109.570
H5	C1	H6	105.923	H7	C2	H8	105.923
H9	C3	H11	107.616	H9	C3	H12	142.457
H10	C4	H13	94.513	H10	C4	H14	114.519
H11	C3	H12	94.012	H13	C4	H14	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.191
3	C	-0.635
4	C	-0.635
5	H	0.162
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167

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	-29.223	-0.408	0.000
y	-0.408	-29.492	0.000
z	0.000	0.000	-28.399

Traceless
	x	y	z
x	-0.278	-0.408	0.000
y	-0.408	-0.681	0.000
z	0.000	0.000	0.959

Polar
3z²-r²	1.918
x²-y²	0.269
xy	-0.408
xz	0.000
yz	0.000

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

	x	y	z
x	7.364	0.302	0.000
y	0.302	8.682	0.000
z	0.000	0.000	6.822

<r²> (average value of r²) Å²

<r²>	120.655
(<r²>)^1/2	10.984

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-158.228638
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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3021	33.09
2	A	3045	3010	4.58
3	A	2995	2961	27.92
4	A	2973	2939	32.55
5	A	2955	2922	24.07
6	A	1466	1450	2.38
7	A	1459	1442	6.18
8	A	1440	1424	0.00
9	A	1366	1350	5.02
10	A	1330	1315	0.62
11	A	1271	1257	0.24
12	A	1154	1141	0.03
13	A	1071	1059	0.15
14	A	964	953	0.29
15	A	816	807	0.00
16	A	775	766	2.15
17	A	316	312	0.02
18	A	251	248	0.00
19	A	113	112	0.01
20	B	3051	3016	51.91
21	B	3045	3010	78.05
22	B	2999	2965	30.01
23	B	2970	2936	30.14
24	B	2955	2922	35.48
25	B	1461	1444	13.89
26	B	1454	1437	12.41
27	B	1438	1421	0.69
28	B	1367	1351	9.29
29	B	1321	1306	2.13
30	B	1246	1232	0.49
31	B	1117	1104	2.46
32	B	951	941	2.43
33	B	938	928	3.01
34	B	728	719	4.68
35	B	423	418	0.46
36	B	213	210	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28245.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 27923.1 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 PBEPBEultrafine/6-31+G**

A	B	C
0.77484	0.11946	0.11225

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)