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/3-21G

	hartrees
Energy at 0K	-157.360382
Energy at 298.15K	-157.370973
HF Energy	-157.360382
Nuclear repulsion energy	129.356922

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/3-21G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	121	0.00
A_u	221	219	0.00
B_u	256	254	0.19
B_g	259	257	0.00
A_g	421	417	0.00
A_u	734	728	7.91
B_g	815	807	0.00
A_g	829	821	0.00
B_u	975	966	7.45
A_u	976	967	3.17
B_u	1000	991	8.16
A_g	1039	1030	0.00
A_g	1158	1147	0.00
B_g	1199	1188	0.00
A_u	1290	1278	0.00
B_u	1315	1303	0.61
B_g	1331	1319	0.00
A_g	1354	1342	0.00
B_u	1409	1396	13.05
A_g	1412	1399	0.00
A_g	1497	1484	0.00
B_u	1505	1491	2.18
B_g	1519	1505	0.00
A_u	1521	1507	18.69
A_g	1524	1510	0.00
B_u	1526	1512	12.53
A_g	2962	2935	0.00
B_u	2971	2944	19.46
A_g	2975	2948	0.00
B_u	2976	2949	77.64
B_g	2989	2962	0.00
A_u	3013	2986	8.08
B_g	3046	3018	0.00
A_g	3050	3023	0.00
B_u	3051	3023	63.74
A_u	3052	3024	96.07

Unscaled Zero Point Vibrational Energy (zpe) 28644.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 28384.2 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/3-21G

A	B	C
0.76004	0.11948	0.11207

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.642	0.000
C2	0.431	-0.642	0.000
C3	0.431	1.924	0.000
C4	-0.431	-1.924	0.000
H5	-1.090	0.634	0.891
H6	-1.090	0.634	-0.891
H7	1.090	-0.634	0.891
H8	1.090	-0.634	-0.891
H9	-0.198	2.832	0.000
H10	1.080	1.953	0.894
H11	1.080	1.953	-0.894
H12	0.198	-2.832	0.000
H13	-1.080	-1.953	0.894
H14	-1.080	-1.953	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5469	1.5456	2.5663	1.1078	1.1078	2.1759	2.1759	2.2021	2.1918	2.1918	3.5302	2.8205	2.8205
C2	1.5469		2.5663	1.5456	2.1759	2.1759	1.1078	1.1078	3.5302	2.8205	2.8205	2.2021	2.1918	2.1918
C3	1.5456	2.5663		3.9442	2.1848	2.1848	2.7875	2.7875	1.1044	1.1054	1.1054	4.7617	4.2567	4.2567
C4	2.5663	1.5456	3.9442		2.7875	2.7875	2.1848	2.1848	4.7617	4.2567	4.2567	1.1044	1.1054	1.1054
H5	1.1078	2.1759	2.1848	2.7875		1.7820	2.5209	3.0871	2.5338	2.5396	3.1044	3.8027	2.5867	3.1431
H6	1.1078	2.1759	2.1848	2.7875	1.7820		3.0871	2.5209	2.5338	3.1044	2.5396	3.8027	3.1431	2.5867
H7	2.1759	1.1078	2.7875	2.1848	2.5209	3.0871		1.7820	3.8027	2.5867	3.1431	2.5338	2.5396	3.1044
H8	2.1759	1.1078	2.7875	2.1848	3.0871	2.5209	1.7820		3.8027	3.1431	2.5867	2.5338	3.1044	2.5396
H9	2.2021	3.5302	1.1044	4.7617	2.5338	2.5338	3.8027	3.8027		1.7906	1.7906	5.6772	4.9470	4.9470
H10	2.1918	2.8205	1.1054	4.2567	2.5396	3.1044	2.5867	3.1431	1.7906		1.7890	4.9470	4.4639	4.8090
H11	2.1918	2.8205	1.1054	4.2567	3.1044	2.5396	3.1431	2.5867	1.7906	1.7890		4.9470	4.8090	4.4639
H12	3.5302	2.2021	4.7617	1.1044	3.8027	3.8027	2.5338	2.5338	5.6772	4.9470	4.9470		1.7906	1.7906
H13	2.8205	2.1918	4.2567	1.1054	2.5867	3.1431	2.5396	3.1044	4.9470	4.4639	4.8090	1.7906		1.7890
H14	2.8205	2.1918	4.2567	1.1054	3.1431	2.5867	3.1044	2.5396	4.9470	4.8090	4.4639	1.7906	1.7890

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.164	C1	C2	H7	108.976
C1	C2	H8	108.976	C1	C3	H9	111.311
C1	C3	H11	110.442	C1	C3	H12	31.126
C2	C1	C3	112.164	C2	C1	H5	108.976
C2	C1	H6	108.976	C2	C4	H10	17.447
C2	C4	H13	110.442	C2	C4	H14	110.442
C3	C1	H5	109.752	C3	C1	H6	109.752
C4	C2	H7	109.752	C4	C2	H8	109.752
H5	C1	H6	107.082	H7	C2	H8	107.082
H9	C3	H11	108.251	H9	C3	H12	142.437
H10	C4	H13	93.561	H10	C4	H14	113.716
H11	C3	H12	93.140	H13	C4	H14	108.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.402
3	C	-0.594
4	C	-0.594
5	H	0.199
6	H	0.199
7	H	0.199
8	H	0.199
9	H	0.200
10	H	0.199
11	H	0.199
12	H	0.200
13	H	0.199
14	H	0.199

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	-28.273	-0.209	0.000
y	-0.209	-28.440	0.000
z	0.000	0.000	-27.830

Traceless
	x	y	z
x	-0.138	-0.209	0.000
y	-0.209	-0.389	0.000
z	0.000	0.000	0.527

Polar
3z²-r²	1.054
x²-y²	0.167
xy	-0.209
xz	0.000
yz	0.000

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

	x	y	z
x	5.981	0.160	0.000
y	0.160	7.176	0.000
z	0.000	0.000	5.834

<r²> (average value of r²) Å²

<r²>	120.223
(<r²>)^1/2	10.965

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-157.359558
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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3033	33.90
2	A	3047	3020	0.83
3	A	3003	2976	17.27
4	A	2980	2952	20.68
5	A	2968	2941	17.33
6	A	1532	1519	4.55
7	A	1520	1506	4.08
8	A	1497	1483	0.84
9	A	1415	1402	8.02
10	A	1349	1337	1.07
11	A	1306	1294	0.42
12	A	1184	1173	0.00
13	A	1070	1060	0.06
14	A	985	976	0.53
15	A	830	822	0.65
16	A	788	780	2.87
17	A	324	321	0.10
18	A	265	262	0.02
19	A	114	113	0.01
20	B	3055	3027	51.08
21	B	3049	3022	67.32
22	B	3010	2983	17.58
23	B	2977	2950	19.93
24	B	2966	2939	20.80
25	B	1525	1511	12.73
26	B	1517	1504	12.84
27	B	1498	1484	1.69
28	B	1403	1390	9.13
29	B	1367	1355	2.12
30	B	1290	1278	0.40
31	B	1146	1135	4.71
32	B	982	973	6.54
33	B	947	939	3.16
34	B	750	744	8.60
35	B	430	426	1.18
36	B	217	216	0.07

Unscaled Zero Point Vibrational Energy (zpe) 28683.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 28422.1 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/3-21G

A	B	C
0.76004	0.11948	0.11207

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

Geometric Data calculated at PBEPBEultrafine/3-21G

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/3-21G

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/3-21G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)