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)

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Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-158.458055
Energy at 298.15K	-158.468671
HF Energy	-158.458055
Nuclear repulsion energy	130.134144

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 B3LYP/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	121	0.01
A_u	222	213	0.00
B_u	258	248	0.06
B_g	261	251	0.00
A_g	424	407	0.00
A_u	744	715	3.60
B_g	821	788	0.00
A_g	847	814	0.00
A_u	974	935	1.15
B_u	988	949	5.57
B_u	1027	986	0.50
A_g	1072	1029	0.00
A_g	1180	1134	0.00
B_g	1226	1177	0.00
A_u	1307	1255	0.10
B_u	1341	1287	6.23
B_g	1349	1295	0.00
A_g	1418	1362	0.00
A_g	1439	1382	0.00
B_u	1442	1384	2.64
A_g	1517	1457	0.00
B_u	1522	1461	1.70
B_g	1529	1468	0.00
A_u	1530	1469	11.54
A_g	1536	1475	0.00
B_u	1543	1482	4.45
A_g	3021	2901	0.00
B_u	3029	2909	48.77
B_u	3041	2920	79.74
A_g	3042	2921	0.00
B_g	3043	2923	0.00
A_u	3065	2944	26.96
B_g	3104	2981	0.00
A_u	3108	2985	123.30
A_g	3110	2987	0.00
B_u	3111	2987	85.93

Unscaled Zero Point Vibrational Energy (zpe) 29158.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 28000.4 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 B3LYP/6-31G*

A	B	C
0.78027	0.12004	0.11276

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.641	0.000
C2	0.422	-0.641	0.000
C3	0.422	1.920	0.000
C4	-0.422	-1.920	0.000
H5	-1.083	0.637	0.878
H6	-1.083	0.637	-0.878
H7	1.083	-0.637	0.878
H8	1.083	-0.637	-0.878
H9	-0.209	2.816	0.000
H10	1.069	1.967	0.885
H11	1.069	1.967	-0.885
H12	0.209	-2.816	0.000
H13	-1.069	-1.967	0.885
H14	-1.069	-1.967	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5342	1.5323	2.5606	1.0994	1.0994	2.1610	2.1610	2.1861	2.1827	2.1827	3.5142	2.8290	2.8290
C2	1.5342		2.5606	1.5323	2.1610	2.1610	1.0994	1.0994	3.5142	2.8290	2.8290	2.1861	2.1827	2.1827
C3	1.5323	2.5606		3.9314	2.1636	2.1636	2.7836	2.7836	1.0961	1.0971	1.0971	4.7411	4.2561	4.2561
C4	2.5606	1.5323	3.9314		2.7836	2.7836	2.1636	2.1636	4.7411	4.2561	4.2561	1.0961	1.0971	1.0971
H5	1.0994	2.1610	2.1636	2.7836		1.7565	2.5135	3.0665	2.5068	2.5297	3.0834	3.7906	2.6047	3.1453
H6	1.0994	2.1610	2.1636	2.7836	1.7565		3.0665	2.5135	2.5068	3.0834	2.5297	3.7906	3.1453	2.6047
H7	2.1610	1.0994	2.7836	2.1636	2.5135	3.0665		1.7565	3.7906	2.6047	3.1453	2.5068	2.5297	3.0834
H8	2.1610	1.0994	2.7836	2.1636	3.0665	2.5135	1.7565		3.7906	3.1453	2.6047	2.5068	3.0834	2.5297
H9	2.1861	3.5142	1.0961	4.7411	2.5068	2.5068	3.7906	3.7906		1.7708	1.7708	5.6482	4.9402	4.9402
H10	2.1827	2.8290	1.0971	4.2561	2.5297	3.0834	2.6047	3.1453	1.7708		1.7696	4.9402	4.4776	4.8146
H11	2.1827	2.8290	1.0971	4.2561	3.0834	2.5297	3.1453	2.6047	1.7708	1.7696		4.9402	4.8146	4.4776
H12	3.5142	2.1861	4.7411	1.0961	3.7906	3.7906	2.5068	2.5068	5.6482	4.9402	4.9402		1.7708	1.7708
H13	2.8290	2.1827	4.2561	1.0971	2.6047	3.1453	2.5297	3.0834	4.9402	4.4776	4.8146	1.7708		1.7696
H14	2.8290	2.1827	4.2561	1.0971	3.1453	2.6047	3.0834	2.5297	4.9402	4.8146	4.4776	1.7708	1.7696

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.238	C1	C2	H7	109.159
C1	C2	H8	109.159	C1	C3	H9	111.472
C1	C3	H11	111.143	C1	C3	H12	30.830
C2	C1	C3	113.238	C2	C1	H5	109.159
C2	C1	H6	109.159	C2	C4	H10	17.208
C2	C4	H13	111.143	C2	C4	H14	111.143
C3	C1	H5	109.497	C3	C1	H6	109.497
C4	C2	H7	109.497	C4	C2	H8	109.497
H5	C1	H6	106.038	H7	C2	H8	106.038
H9	C3	H11	107.693	H9	C3	H12	142.302
H10	C4	H13	94.491	H10	C4	H14	114.432
H11	C3	H12	93.994	H13	C4	H14	107.510

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.240
3	C	-0.441
4	C	-0.441
5	H	0.129
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141

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	0.000	0.000	0.000	0.000
AIM
ESP	-0.001	-0.002	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.323	-0.323	0.000
y	-0.323	-28.703	0.000
z	0.000	0.000	-27.744

Traceless
	x	y	z
x	-0.099	-0.323	0.000
y	-0.323	-0.670	0.000
z	0.000	0.000	0.769

Polar
3z²-r²	1.538
x²-y²	0.380
xy	-0.323
xz	0.000
yz	0.000

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

	x	y	z
x	6.201	0.150	0.000
y	0.150	7.351	0.000
z	0.000	0.000	6.049

<r²> (average value of r²) Å²

<r²>	119.612
(<r²>)^1/2	10.937

Conformer 2 (Gauche)

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Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-158.456714
Energy at 298.15K
Nuclear repulsion energy	131.861851

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2996	43.60
2	A	3106	2983	1.48
3	A	3058	2937	28.88
4	A	3046	2925	28.74
5	A	3025	2905	19.74
6	A	1543	1481	0.85
7	A	1537	1476	3.62
8	A	1517	1457	0.05
9	A	1443	1386	1.74
10	A	1398	1342	1.11
11	A	1329	1276	0.18
12	A	1210	1162	0.05
13	A	1094	1050	0.02
14	A	1003	964	0.31
15	A	841	807	0.12
16	A	800	768	1.48
17	A	324	311	0.04
18	A	267	256	0.02
19	A	113	109	0.00
20	B	3114	2990	57.71
21	B	3108	2984	94.10
22	B	3062	2941	38.35
23	B	3043	2923	22.80
24	B	3024	2904	29.46
25	B	1537	1476	7.41
26	B	1528	1468	7.01
27	B	1514	1454	0.20
28	B	1442	1385	5.77
29	B	1391	1336	6.16
30	B	1305	1253	0.63
31	B	1166	1120	2.80
32	B	980	941	1.71
33	B	973	934	1.95
34	B	756	726	4.00
35	B	433	416	0.45
36	B	217	208	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29182.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 28024.1 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 B3LYP/6-31G*

A	B	C
0.78027	0.12004	0.11276

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

Geometric Data calculated at B3LYP/6-31G*

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: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)