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 BLYP/6-31G*

	hartrees
Energy at 0K	-158.334927
Energy at 298.15K	-158.345436
HF Energy	-158.334927
Nuclear repulsion energy	129.185822

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3026	3001	0.00
2	A_g	2962	2938	0.00
3	A_g	2935	2912	0.00
4	A_g	1500	1487	0.00
5	A_g	1479	1467	0.00
6	A_g	1401	1390	0.00
7	A_g	1373	1362	0.00
8	A_g	1145	1136	0.00
9	A_g	1033	1024	0.00
10	A_g	819	813	0.00
11	A_g	412	409	0.00
12	A_u	3023	2998	129.81
13	A_u	2977	2953	31.14
14	A_u	1493	1481	9.77
15	A_u	1272	1262	0.09
16	A_u	950	943	1.12
17	A_u	729	723	3.57
18	A_u	216	214	0.00
19	A_u	125	124	0.00
20	B_g	3019	2994	0.00
21	B_g	2954	2930	0.00
22	B_g	1492	1480	0.00
23	B_g	1314	1303	0.00
24	B_g	1192	1182	0.00
25	B_g	802	796	0.00
26	B_g	256	254	0.00
27	B_u	3026	3002	92.51
28	B_u	2961	2937	83.10
29	B_u	2944	2920	54.06
30	B_u	1507	1495	2.96
31	B_u	1485	1473	1.58
32	B_u	1403	1391	1.08
33	B_u	1305	1295	9.51
34	B_u	991	983	0.93
35	B_u	961	953	4.70
36	B_u	251	249	0.07

Unscaled Zero Point Vibrational Energy (zpe) 28367.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 28137.4 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 BLYP/6-31G*

A	B	C
0.77036	0.11817	0.11102

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.647	0.000
C2	-0.423	-0.647	0.000
C3	-0.423	1.939	0.000
C4	0.423	-1.939	0.000
H5	1.091	0.644	0.883
H6	1.091	0.644	-0.883
H7	-1.091	-0.644	0.883
H8	-1.091	-0.644	-0.883
H9	0.210	2.843	0.000
H10	-0.210	-2.843	0.000
H11	-1.075	1.990	-0.890
H12	-1.075	1.990	0.890
H13	1.075	-1.990	-0.890
H14	1.075	-1.990	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5470	1.5446	2.5869	1.1071	1.1071	2.1772	2.1772	2.2057	3.5473	2.1996	2.1996	2.8585	2.8585
C2	1.5470		2.5869	1.5446	2.1772	2.1772	1.1071	1.1071	3.5473	2.2057	2.8585	2.8585	2.1996	2.1996
C3	1.5446	2.5869		3.9702	2.1797	2.1797	2.8105	2.8105	1.1034	4.7870	1.1043	1.1043	4.2982	4.2982
C4	2.5869	1.5446	3.9702		2.8105	2.8105	2.1797	2.1797	4.7870	1.1034	4.2982	4.2982	1.1043	1.1043
H5	1.1071	2.1772	2.1797	2.8105		1.7660	2.5337	3.0884	2.5280	3.8250	3.1058	2.5501	3.1747	2.6335
H6	1.1071	2.1772	2.1797	2.8105	1.7660		3.0884	2.5337	2.5280	3.8250	2.5501	3.1058	2.6335	3.1747
H7	2.1772	1.1071	2.8105	2.1797	2.5337	3.0884		1.7660	3.8250	2.5280	3.1747	2.6335	3.1058	2.5501
H8	2.1772	1.1071	2.8105	2.1797	3.0884	2.5337	1.7660		3.8250	2.5280	2.6335	3.1747	2.5501	3.1058
H9	2.2057	3.5473	1.1034	4.7870	2.5280	2.5280	3.8250	3.8250		5.7012	1.7811	1.7811	4.9892	4.9892
H10	3.5473	2.2057	4.7870	1.1034	3.8250	3.8250	2.5280	2.5280	5.7012		4.9892	4.9892	1.7811	1.7811
H11	2.1996	2.8585	1.1043	4.2982	3.1058	2.5501	3.1747	2.6335	1.7811	4.9892		1.7800	4.5229	4.8605
H12	2.1996	2.8585	1.1043	4.2982	2.5501	3.1058	2.6335	3.1747	1.7811	4.9892	1.7800		4.8605	4.5229
H13	2.8585	2.1996	4.2982	1.1043	3.1747	2.6335	3.1058	2.5501	4.9892	1.7811	4.5229	4.8605		1.7800
H14	2.8585	2.1996	4.2982	1.1043	2.6335	3.1747	2.5501	3.1058	4.9892	1.7811	4.8605	4.5229	1.7800

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.599	C1	C2	H7	109.107
C1	C2	H8	109.107	C1	C3	H9	111.729
C1	C3	H11	111.189	C1	C3	H12	111.189
C2	C1	C3	113.599	C2	C1	H5	109.107
C2	C1	H6	109.107	C2	C4	H10	111.729
C2	C4	H13	111.189	C2	C4	H14	111.189
C3	C1	H5	109.466	C3	C1	H6	109.466
C4	C2	H7	109.466	C4	C2	H8	109.466
H5	C1	H6	105.801	H7	C2	H8	105.801
H9	C3	H11	107.563	H9	C3	H12	107.563
H10	C4	H13	107.563	H10	C4	H14	107.563
H11	C3	H12	107.399	H13	C4	H14	107.399

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.202
2	C	-0.202
3	C	-0.403
4	C	-0.403
5	H	0.113
6	H	0.113
7	H	0.113
8	H	0.113
9	H	0.126
10	H	0.126
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

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	-28.421	0.302	0.000
y	0.302	-28.781	0.000
z	0.000	0.000	-27.884

Traceless
	x	y	z
x	-0.089	0.302	0.000
y	0.302	-0.629	0.000
z	0.000	0.000	0.718

Polar
3z²-r²	1.435
x²-y²	0.360
xy	0.302
xz	0.000
yz	0.000

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

	x	y	z
x	6.349	-0.170	0.000
y	-0.170	7.631	0.000
z	0.000	0.000	6.167

<r²> (average value of r²) Å²

<r²>	121.258
(<r²>)^1/2	11.012

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-158.333531
Energy at 298.15K	-158.344095
HF Energy	-158.333531
Nuclear repulsion energy	130.851966

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3011	48.07
2	A	3022	2998	1.32
3	A	2971	2947	17.67
4	A	2966	2942	46.14
5	A	2940	2916	17.52
6	A	1506	1493	0.80
7	A	1500	1487	2.72
8	A	1479	1467	0.07
9	A	1405	1394	0.64
10	A	1354	1343	1.72
11	A	1292	1282	0.07
12	A	1175	1165	0.04
13	A	1056	1048	0.02
14	A	973	965	0.40
15	A	816	809	0.24
16	A	775	769	1.29
17	A	317	314	0.04
18	A	257	255	0.02
19	A	113	112	0.00
20	B	3030	3005	59.33
21	B	3024	2999	99.74
22	B	2975	2951	49.77
23	B	2964	2940	19.07
24	B	2940	2916	30.60
25	B	1501	1489	5.81
26	B	1491	1479	5.73
27	B	1476	1464	0.11
28	B	1401	1390	4.52
29	B	1354	1343	10.16
30	B	1271	1261	0.81
31	B	1133	1124	2.73
32	B	955	947	2.08
33	B	939	932	1.45
34	B	738	732	3.93
35	B	422	418	0.47
36	B	214	212	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28388.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 28158.5 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 BLYP/6-31G*

A	B	C
0.43901	0.15294	0.13118

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.733	0.625
C2	-0.252	-0.733	0.625
C3	-0.252	1.589	-0.559
C4	0.252	-1.589	-0.559
H5	-0.058	1.214	1.571
H6	1.359	0.734	0.632
H7	0.058	-1.214	1.571
H8	-1.359	-0.734	0.632
H9	0.094	2.633	-0.471
H10	-0.094	-2.633	-0.471
H11	0.106	1.205	-1.529
H12	-1.356	1.607	-0.596
H13	-0.106	-1.205	-1.529
H14	1.356	-1.607	-0.596

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5507	1.5462	2.6070	1.1055	1.1065	2.1735	2.1790	2.1990	3.5569	2.2096	2.1999	2.9195	2.8605
C2	1.5507		2.6070	1.5462	2.1735	2.1790	1.1055	1.1065	3.5569	2.1990	2.9195	2.8605	2.2096	2.1999
C3	1.5462	2.6070		3.2184	2.1716	2.1787	3.5346	2.8356	1.1031	4.2260	1.1026	1.1042	2.9612	3.5779
C4	2.6070	1.5462	3.2184		3.5346	2.8356	2.1716	2.1787	4.2260	1.1031	2.9612	3.5779	1.1026	1.1042
H5	1.1055	2.1735	2.1716	3.5346		1.7664	2.4312	2.5235	2.4910	4.3555	3.1038	2.5556	3.9321	3.8275
H6	1.1065	2.1790	2.1787	2.8356	1.7664		2.5235	3.0887	2.5343	3.8291	2.5414	3.1045	3.2517	2.6429
H7	2.1735	1.1055	3.5346	2.1716	2.4312	2.5235		1.7664	4.3555	2.4910	3.9321	3.8275	3.1038	2.5556
H8	2.1790	1.1065	2.8356	2.1787	2.5235	3.0887	1.7664		3.8291	2.5343	3.2517	2.6429	2.5414	3.1045
H9	2.1990	3.5569	1.1031	4.2260	2.4910	2.5343	4.3555	3.8291		5.2691	1.7769	1.7806	3.9860	4.4251
H10	3.5569	2.1990	4.2260	1.1031	4.3555	3.8291	2.4910	2.5343	5.2691		3.9860	4.4251	1.7769	1.7806
H11	2.2096	2.9195	1.1026	2.9612	3.1038	2.5414	3.9321	3.2517	1.7769	3.9860		1.7804	2.4194	3.2152
H12	2.1999	2.8605	1.1042	3.5779	2.5556	3.1045	3.8275	2.6429	1.7806	4.4251	1.7804		3.2152	4.2046
H13	2.9195	2.2096	2.9612	1.1026	3.9321	3.2517	3.1038	2.5414	3.9860	1.7769	2.4194	3.2152		1.7804
H14	2.8605	2.1999	3.5779	1.1042	3.8275	2.6429	2.5556	3.1045	4.4251	1.7806	3.2152	4.2046	1.7804

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.667	C1	C2	H7	108.667
C1	C2	H8	109.033	C1	C3	H9	111.103
C1	C3	H11	111.980	C1	C3	H12	111.101
C2	C1	C3	114.667	C2	C1	H5	108.667
C2	C1	H6	109.033	C2	C4	H10	111.103
C2	C4	H13	111.980	C2	C4	H14	111.101
C3	C1	H5	108.823	C3	C1	H6	109.312
C4	C2	H7	108.823	C4	C2	H8	109.312
H5	C1	H6	105.983	H7	C2	H8	105.983
H9	C3	H11	107.336	H9	C3	H12	107.544
H10	C4	H13	107.336	H10	C4	H14	107.544
H11	C3	H12	107.562	H13	C4	H14	107.562

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.205
2	C	-0.205
3	C	-0.403
4	C	-0.403
5	H	0.112
6	H	0.112
7	H	0.112
8	H	0.112
9	H	0.126
10	H	0.126
11	H	0.132
12	H	0.126
13	H	0.132
14	H	0.126

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	0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.109	0.067	0.000
y	0.067	-28.455	0.000
z	0.000	0.000	-28.375

Traceless
	x	y	z
x	0.306	0.067	0.000
y	0.067	-0.213	0.000
z	0.000	0.000	-0.093

Polar
3z²-r²	-0.186
x²-y²	0.346
xy	0.067
xz	0.000
yz	0.000

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

	x	y	z
x	6.224	-0.067	0.000
y	-0.067	7.324	0.000
z	0.000	0.000	6.431

<r²> (average value of r²) Å²

<r²>	109.249
(<r²>)^1/2	10.452

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: BLYP/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)