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(2df,p)

	hartrees
Energy at 0K	-158.348935
Energy at 298.15K	-158.359425
HF Energy	-158.348935
Nuclear repulsion energy	129.329307

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(2df,p)

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	123	0.01
A_u	212	211	0.00
B_u	248	246	0.07
B_g	252	250	0.00
A_g	410	408	0.00
A_u	721	717	3.14
B_g	793	788	0.00
A_g	814	809	0.00
A_u	939	934	0.88
B_u	954	949	4.08
B_u	983	978	0.20
A_g	1029	1024	0.00
A_g	1135	1128	0.00
B_g	1181	1174	0.00
A_u	1258	1251	0.09
B_u	1291	1284	10.11
B_g	1300	1293	0.00
A_g	1350	1343	0.00
B_u	1375	1367	0.60
A_g	1375	1368	0.00
A_g	1448	1440	0.00
B_u	1455	1447	1.23
B_g	1463	1455	0.00
A_u	1464	1456	8.12
A_g	1470	1462	0.00
B_u	1478	1470	2.20
A_g	2931	2915	0.00
B_u	2940	2924	47.59
B_g	2950	2934	0.00
B_u	2955	2939	79.32
A_g	2955	2939	0.00
A_u	2973	2957	26.64
B_g	3014	2997	0.00
A_u	3018	3001	114.16
A_g	3020	3004	0.00
B_u	3021	3005	81.56

Unscaled Zero Point Vibrational Energy (zpe) 28146.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 27992.0 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(2df,p)

A	B	C
0.77196	0.11842	0.11124

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.645	0.000
C2	0.424	-0.645	0.000
C3	0.424	1.933	0.000
C4	-0.424	-1.933	0.000
H5	-1.090	0.642	0.882
H6	-1.090	0.642	-0.882
H7	1.090	-0.642	0.882
H8	1.090	-0.642	-0.882
H9	-0.210	2.834	0.000
H10	1.075	1.982	0.889
H11	1.075	1.982	-0.889
H12	0.210	-2.834	0.000
H13	-1.075	-1.982	0.889
H14	-1.075	-1.982	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5441	1.5423	2.5784	1.1053	1.1053	2.1740	2.1740	2.1997	2.1965	2.1965	3.5367	2.8489	2.8489
C2	1.5441		2.5784	1.5423	2.1740	2.1740	1.1053	1.1053	3.5367	2.8489	2.8489	2.1997	2.1965	2.1965
C3	1.5423	2.5784		3.9585	2.1770	2.1770	2.8021	2.8021	1.1015	1.1027	1.1027	4.7724	4.2857	4.2857
C4	2.5784	1.5423	3.9585		2.8021	2.8021	2.1770	2.1770	4.7724	4.2857	4.2857	1.1015	1.1027	1.1027
H5	1.1053	2.1740	2.1770	2.8021		1.7642	2.5297	3.0842	2.5223	2.5464	3.1017	3.8143	2.6238	3.1655
H6	1.1053	2.1740	2.1770	2.8021	1.7642		3.0842	2.5297	2.5223	3.1017	2.5464	3.8143	3.1655	2.6238
H7	2.1740	1.1053	2.8021	2.1770	2.5297	3.0842		1.7642	3.8143	2.6238	3.1655	2.5223	2.5464	3.1017
H8	2.1740	1.1053	2.8021	2.1770	3.0842	2.5297	1.7642		3.8143	3.1655	2.6238	2.5223	3.1017	2.5464
H9	2.1997	3.5367	1.1015	4.7724	2.5223	2.5223	3.8143	3.8143		1.7793	1.7793	5.6841	4.9737	4.9737
H10	2.1965	2.8489	1.1027	4.2857	2.5464	3.1017	2.6238	3.1655	1.7793		1.7777	4.9737	4.5097	4.8474
H11	2.1965	2.8489	1.1027	4.2857	3.1017	2.5464	3.1655	2.6238	1.7793	1.7777		4.9737	4.8474	4.5097
H12	3.5367	2.1997	4.7724	1.1015	3.8143	3.8143	2.5223	2.5223	5.6841	4.9737	4.9737		1.7793	1.7793
H13	2.8489	2.1965	4.2857	1.1027	2.6238	3.1655	2.5464	3.1017	4.9737	4.5097	4.8474	1.7793		1.7777
H14	2.8489	2.1965	4.2857	1.1027	3.1655	2.6238	3.1017	2.5464	4.9737	4.8474	4.5097	1.7793	1.7777

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.319	C1	C2	H7	109.165
C1	C2	H8	109.165	C1	C3	H9	111.525
C1	C3	H11	111.198	C1	C3	H12	30.785
C2	C1	C3	113.319	C2	C1	H5	109.165
C2	C1	H6	109.165	C2	C4	H10	17.180
C2	C4	H13	111.198	C2	C4	H14	111.198
C3	C1	H5	109.515	C3	C1	H6	109.515
C4	C2	H7	109.515	C4	C2	H8	109.515
H5	C1	H6	105.892	H7	C2	H8	105.892
H9	C3	H11	107.648	H9	C3	H12	142.310
H10	C4	H13	94.574	H10	C4	H14	114.463
H11	C3	H12	94.062	H13	C4	H14	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	C	-0.339
4	C	-0.339
5	H	0.076
6	H	0.076
7	H	0.076
8	H	0.076
9	H	0.094
10	H	0.098
11	H	0.098
12	H	0.094
13	H	0.098
14	H	0.098

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	-28.399	-0.345	0.000
y	-0.345	-28.858	0.000
z	0.000	0.000	-27.820

Traceless
	x	y	z
x	-0.060	-0.345	0.000
y	-0.345	-0.749	0.000
z	0.000	0.000	0.809

Polar
3z²-r²	1.618
x²-y²	0.459
xy	-0.345
xz	0.000
yz	0.000

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

	x	y	z
x	6.571	0.222	0.000
y	0.222	7.998	0.000
z	0.000	0.000	6.321

<r²> (average value of r²) Å²

<r²>	121.038
(<r²>)^1/2	11.002

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-158.347481
Energy at 298.15K
Nuclear repulsion energy	130.993945

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3030	3013	43.01
2	A	3017	3000	1.48
3	A	2966	2950	22.18
4	A	2959	2943	36.28
5	A	2934	2918	15.67
6	A	1476	1468	0.83
7	A	1470	1462	2.10
8	A	1449	1441	0.07
9	A	1378	1371	0.32
10	A	1333	1326	1.81
11	A	1277	1270	0.02
12	A	1163	1157	0.04
13	A	1051	1045	0.06
14	A	961	956	0.39
15	A	809	804	0.11
16	A	769	765	1.14
17	A	313	312	0.04
18	A	254	253	0.01
19	A	110	110	0.00
20	B	3024	3008	51.61
21	B	3018	3002	87.39
22	B	2970	2954	42.08
23	B	2957	2941	19.84
24	B	2935	2919	28.11
25	B	1471	1463	4.55
26	B	1461	1453	4.75
27	B	1446	1438	0.06
28	B	1373	1365	4.39
29	B	1337	1330	9.53
30	B	1257	1250	0.82
31	B	1122	1116	2.04
32	B	944	939	1.70
33	B	934	928	1.38
34	B	731	727	3.28
35	B	416	414	0.39
36	B	209	208	0.06

Unscaled Zero Point Vibrational Energy (zpe) 28162.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 28007.4 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(2df,p)

A	B	C
0.77196	0.11842	0.11124

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

Geometric Data calculated at BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)