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	-158.302777
Energy at 298.15K	-158.313331
HF Energy	-158.302777
Nuclear repulsion energy	128.859725

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

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	123	122	0.00
A_u	211	209	0.00
B_g	249	248	0.00
B_u	256	254	0.12
A_g	419	416	0.00
A_u	744	738	4.88
B_g	821	815	0.00
A_g	822	815	0.00
A_u	969	962	1.67
B_u	974	966	4.19
B_u	999	992	4.56
A_g	1038	1030	0.00
A_g	1158	1149	0.00
B_g	1209	1199	0.00
A_u	1284	1274	0.01
B_g	1320	1310	0.00
B_u	1328	1318	4.95
A_g	1370	1360	0.00
B_u	1419	1408	3.73
A_g	1421	1410	0.00
A_g	1498	1486	0.00
B_u	1501	1490	2.87
B_g	1507	1495	0.00
A_u	1507	1496	12.56
A_g	1512	1501	0.00
B_u	1522	1511	5.17
A_g	2935	2913	0.00
B_u	2944	2921	62.02
B_g	2957	2935	0.00
B_u	2958	2936	86.69
A_g	2960	2937	0.00
A_u	2982	2959	28.66
B_g	3025	3002	0.00
A_u	3031	3008	147.12
A_g	3031	3008	0.00
B_u	3032	3009	102.82

Unscaled Zero Point Vibrational Energy (zpe) 28516.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 28300.0 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

A	B	C
0.76623	0.11748	0.11035

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	-0.427	0.648	0.000
C2	0.427	-0.648	0.000
C3	0.427	1.941	0.000
C4	-0.427	-1.941	0.000
H5	-1.092	0.644	0.886
H6	-1.092	0.644	-0.886
H7	1.092	-0.644	0.886
H8	1.092	-0.644	-0.886
H9	-0.209	2.844	0.000
H10	1.078	1.988	0.892
H11	1.078	1.988	-0.892
H12	0.209	-2.844	0.000
H13	-1.078	-1.988	0.892
H14	-1.078	-1.988	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5523	1.5490	2.5898	1.1080	1.1080	2.1821	2.1821	2.2065	2.2025	2.2025	3.5499	2.8580	2.8580
C2	1.5523		2.5898	1.5490	2.1821	2.1821	1.1080	1.1080	3.5499	2.8580	2.8580	2.2065	2.2025	2.2025
C3	1.5490	2.5898		3.9754	2.1849	2.1849	2.8129	2.8129	1.1039	1.1050	1.1050	4.7905	4.3005	4.3005
C4	2.5898	1.5490	3.9754		2.8129	2.8129	2.1849	2.1849	4.7905	4.3005	4.3005	1.1039	1.1050	1.1050
H5	1.1080	2.1821	2.1849	2.8129		1.7718	2.5357	3.0934	2.5308	2.5520	3.1100	3.8269	2.6318	3.1759
H6	1.1080	2.1821	2.1849	2.8129	1.7718		3.0934	2.5357	2.5308	3.1100	2.5520	3.8269	3.1759	2.6318
H7	2.1821	1.1080	2.8129	2.1849	2.5357	3.0934		1.7718	3.8269	2.6318	3.1759	2.5308	2.5520	3.1100
H8	2.1821	1.1080	2.8129	2.1849	3.0934	2.5357	1.7718		3.8269	3.1759	2.6318	2.5308	3.1100	2.5520
H9	2.2065	3.5499	1.1039	4.7905	2.5308	2.5308	3.8269	3.8269		1.7842	1.7842	5.7036	4.9896	4.9896
H10	2.2025	2.8580	1.1050	4.3005	2.5520	3.1100	2.6318	3.1759	1.7842		1.7833	4.9896	4.5219	4.8608
H11	2.2025	2.8580	1.1050	4.3005	3.1100	2.5520	3.1759	2.6318	1.7842	1.7833		4.9896	4.8608	4.5219
H12	3.5499	2.2065	4.7905	1.1039	3.8269	3.8269	2.5308	2.5308	5.7036	4.9896	4.9896		1.7842	1.7842
H13	2.8580	2.2025	4.3005	1.1050	2.6318	3.1759	2.5520	3.1100	4.9896	4.5219	4.8608	1.7842		1.7833
H14	2.8580	2.2025	4.3005	1.1050	3.1759	2.6318	3.1100	2.5520	4.9896	4.8608	4.5219	1.7842	1.7833

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.248	C1	C2	H7	109.075
C1	C2	H8	109.075	C1	C3	H9	111.447
C1	C3	H11	111.065	C1	C3	H12	30.812
C2	C1	C3	113.248	C2	C1	H5	109.075
C2	C1	H6	109.075	C2	C4	H10	17.216
C2	C4	H13	111.065	C2	C4	H14	111.065
C3	C1	H5	109.514	C3	C1	H6	109.514
C4	C2	H7	109.514	C4	C2	H8	109.514
H5	C1	H6	106.168	H7	C2	H8	106.168
H9	C3	H11	107.750	H9	C3	H12	142.259
H10	C4	H13	94.417	H10	C4	H14	114.307
H11	C3	H12	93.933	H13	C4	H14	107.588

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	-0.192
2	C	-0.192
3	C	-0.366
4	C	-0.366
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.105
9	H	0.114
10	H	0.117
11	H	0.117
12	H	0.114
13	H	0.117
14	H	0.117

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	-28.513	-0.229	0.000
y	-0.229	-28.726	0.000
z	0.000	0.000	-28.069

Traceless
	x	y	z
x	-0.115	-0.229	0.000
y	-0.229	-0.435	0.000
z	0.000	0.000	0.550

Polar
3z²-r²	1.100
x²-y²	0.213
xy	-0.229
xz	0.000
yz	0.000

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

	x	y	z
x	6.297	0.145	0.000
y	0.145	7.497	0.000
z	0.000	0.000	6.156

<r²> (average value of r²) Å²

<r²>	121.863
(<r²>)^1/2	11.039

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-158.301410
Energy at 298.15K
Nuclear repulsion energy	130.572266

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	3042	3019	53.32
2	A	3027	3004	0.95
3	A	2973	2950	24.61
4	A	2963	2941	41.21
5	A	2939	2917	22.44
6	A	1519	1508	1.51
7	A	1513	1501	3.73
8	A	1495	1484	0.01
9	A	1424	1413	2.07
10	A	1353	1343	1.52
11	A	1301	1291	0.19
12	A	1190	1181	0.02
13	A	1070	1062	0.02
14	A	983	976	0.61
15	A	827	821	0.69
16	A	782	776	1.42
17	A	319	316	0.06
18	A	255	253	0.02
19	A	111	110	0.01
20	B	3036	3013	70.19
21	B	3029	3006	109.94
22	B	2978	2955	45.72
23	B	2961	2939	27.42
24	B	2937	2915	32.07
25	B	1515	1503	9.33
26	B	1506	1495	7.19
27	B	1496	1484	0.31
28	B	1413	1403	4.37
29	B	1376	1366	7.75
30	B	1283	1273	0.41
31	B	1147	1138	3.48
32	B	975	968	3.81
33	B	943	936	1.87
34	B	756	750	5.28
35	B	429	426	0.68
36	B	210	208	0.06

Unscaled Zero Point Vibrational Energy (zpe) 28537.6 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 28320.8 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
0.76623	0.11748	0.11035

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

Geometric Data calculated at BLYP/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: BLYP/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: BLYP/6-31G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)