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 LSDA/3-21G*

	hartrees
Energy at 0K	-156.724344
Energy at 298.15K	-156.734987
HF Energy	-156.724344
Nuclear repulsion energy	130.721784

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 LSDA/3-21G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	136	133	0.00
A_u	223	219	0.01
B_u	257	252	0.22
B_g	266	261	0.00
A_g	433	425	0.00
A_u	743	730	10.23
B_g	818	804	0.00
A_g	850	835	0.00
A_u	974	956	4.69
B_u	983	966	20.80
B_u	1033	1014	0.62
A_g	1084	1064	0.00
A_g	1167	1146	0.00
B_g	1198	1177	0.00
A_u	1282	1259	0.03
B_u	1307	1284	0.16
B_g	1323	1299	0.00
A_g	1352	1328	0.00
B_u	1397	1372	28.65
A_g	1399	1374	0.00
A_g	1482	1455	0.00
B_u	1487	1461	3.90
B_g	1498	1471	0.00
A_u	1500	1473	27.77
A_g	1506	1478	0.00
B_u	1509	1482	20.74
A_g	2961	2908	0.00
B_u	2973	2919	16.63
A_g	2979	2925	0.00
B_u	2980	2926	60.09
B_g	2993	2939	0.00
A_u	3019	2965	9.79
B_g	3055	3000	0.00
A_u	3059	3004	62.72
A_g	3066	3011	0.00
B_u	3066	3011	39.91

Unscaled Zero Point Vibrational Energy (zpe) 28677.5 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 28161.3 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 LSDA/3-21G*

A	B	C
0.76781	0.12327	0.11554

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.631	0.000
C2	0.426	-0.631	0.000
C3	0.426	1.892	0.000
C4	-0.426	-1.892	0.000
H5	-1.088	0.617	0.890
H6	-1.088	0.617	-0.890
H7	1.088	-0.617	0.890
H8	1.088	-0.617	-0.890
H9	-0.191	2.807	0.000
H10	1.078	1.915	0.893
H11	1.078	1.915	-0.893
H12	0.191	-2.807	0.000
H13	-1.078	-1.915	0.893
H14	-1.078	-1.915	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5233	1.5221	2.5228	1.1088	1.1088	2.1549	2.1549	2.1883	2.1700	2.1700	3.4928	2.7755	2.7755
C2	1.5233		2.5228	1.5221	2.1549	2.1549	1.1088	1.1088	3.4928	2.7755	2.7755	2.1883	2.1700	2.1700
C3	1.5221	2.5228		3.8784	2.1702	2.1702	2.7429	2.7429	1.1040	1.1058	1.1058	4.7043	4.1893	4.1893
C4	2.5228	1.5221	3.8784		2.7429	2.7429	2.1702	2.1702	4.7043	4.1893	4.1893	1.1040	1.1058	1.1058
H5	1.1088	2.1549	2.1702	2.7429		1.7792	2.5020	3.0701	2.5278	2.5251	3.0910	3.7618	2.5319	3.0966
H6	1.1088	2.1549	2.1702	2.7429	1.7792		3.0701	2.5020	2.5278	3.0910	2.5251	3.7618	3.0966	2.5319
H7	2.1549	1.1088	2.7429	2.1702	2.5020	3.0701		1.7792	3.7618	2.5319	3.0966	2.5278	2.5251	3.0910
H8	2.1549	1.1088	2.7429	2.1702	3.0701	2.5020	1.7792		3.7618	3.0966	2.5319	2.5278	3.0910	2.5251
H9	2.1883	3.4928	1.1040	4.7043	2.5278	2.5278	3.7618	3.7618		1.7901	1.7901	5.6265	4.8863	4.8863
H10	2.1700	2.7755	1.1058	4.1893	2.5251	3.0910	2.5319	3.0966	1.7901		1.7863	4.8863	4.3947	4.7438
H11	2.1700	2.7755	1.1058	4.1893	3.0910	2.5251	3.0966	2.5319	1.7901	1.7863		4.8863	4.7438	4.3947
H12	3.4928	2.1883	4.7043	1.1040	3.7618	3.7618	2.5278	2.5278	5.6265	4.8863	4.8863		1.7901	1.7901
H13	2.7755	2.1700	4.1893	1.1058	2.5319	3.0966	2.5251	3.0910	4.8863	4.3947	4.7438	1.7901		1.7863
H14	2.7755	2.1700	4.1893	1.1058	3.0966	2.5319	3.0910	2.5251	4.8863	4.7438	4.3947	1.7901	1.7863

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.870	C1	C2	H7	108.891
C1	C2	H8	108.891	C1	C3	H9	111.899
C1	C3	H11	110.330	C1	C3	H12	31.215
C2	C1	C3	111.870	C2	C1	H5	108.891
C2	C1	H6	108.891	C2	C4	H10	17.485
C2	C4	H13	110.330	C2	C4	H14	110.330
C3	C1	H5	110.170	C3	C1	H6	110.170
C4	C2	H7	110.170	C4	C2	H8	110.170
H5	C1	H6	106.700	H7	C2	H8	106.700
H9	C3	H11	108.206	H9	C3	H12	143.113
H10	C4	H13	93.344	H10	C4	H14	113.748
H11	C3	H12	92.881	H13	C4	H14	107.740

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.417
2	C	-0.417
3	C	-0.626
4	C	-0.626
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.207
9	H	0.211
10	H	0.210
11	H	0.210
12	H	0.211
13	H	0.210
14	H	0.210

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	-28.234	-0.198	0.000
y	-0.198	-28.340	0.000
z	0.000	0.000	-27.784

Traceless
	x	y	z
x	-0.173	-0.198	0.000
y	-0.198	-0.331	0.000
z	0.000	0.000	0.503

Polar
3z²-r²	1.007
x²-y²	0.105
xy	-0.198
xz	0.000
yz	0.000

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

	x	y	z
x	5.993	0.140	0.000
y	0.140	7.057	0.000
z	0.000	0.000	5.862

<r²> (average value of r²) Å²

<r²>	117.407
(<r²>)^1/2	10.835

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-156.724260
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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3011	9.96
2	A	3057	3002	12.84
3	A	3012	2958	13.53
4	A	2979	2926	22.48
5	A	2967	2913	7.53
6	A	1510	1482	8.64
7	A	1499	1472	4.94
8	A	1475	1448	2.10
9	A	1399	1374	17.43
10	A	1340	1316	1.08
11	A	1297	1273	0.72
12	A	1183	1162	0.04
13	A	1102	1082	0.10
14	A	989	971	0.25
15	A	846	831	0.02
16	A	800	786	4.44
17	A	327	321	0.13
18	A	264	259	0.00
19	A	104	102	0.02
20	B	3064	3009	38.33
21	B	3055	3000	44.11
22	B	3017	2962	8.74
23	B	2976	2923	15.67
24	B	2969	2915	15.56
25	B	1505	1478	17.85
26	B	1493	1466	24.10
27	B	1475	1448	2.16
28	B	1384	1359	17.38
29	B	1358	1334	0.10
30	B	1281	1258	0.49
31	B	1142	1122	6.72
32	B	980	962	5.51
33	B	974	956	7.49
34	B	742	729	11.91
35	B	428	420	1.95
36	B	213	209	0.18

Unscaled Zero Point Vibrational Energy (zpe) 28635.9 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 28120.4 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 LSDA/3-21G*

A	B	C
0.76781	0.12327	0.11554

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

Geometric Data calculated at LSDA/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: LSDA/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: LSDA/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)