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 B97D3/cc-pVDZ

	hartrees
Energy at 0K	-158.359493
Energy at 298.15K	-158.370060
HF Energy	-158.359493
Nuclear repulsion energy	129.735163

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 B97D3/cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	121	0.00
A_u	221	219	0.00
B_u	256	254	0.06
B_g	261	259	0.00
A_g	422	419	0.00
A_u	733	727	3.50
B_g	801	794	0.00
A_g	830	823	0.00
A_u	943	935	1.16
B_u	960	952	4.69
B_u	1008	999	0.07
A_g	1056	1047	0.00
A_g	1141	1132	0.00
B_g	1174	1164	0.00
A_u	1258	1247	0.03
B_u	1286	1276	9.14
B_g	1303	1291	0.00
A_g	1361	1350	0.00
A_g	1370	1359	0.00
B_u	1372	1361	0.85
A_g	1435	1423	0.00
B_u	1439	1426	1.55
B_g	1444	1432	0.00
A_u	1446	1434	10.26
A_g	1453	1441	0.00
B_u	1460	1447	3.47
A_g	2953	2928	0.00
B_u	2961	2936	63.42
B_u	2971	2945	93.33
A_g	2972	2947	0.00
B_g	2981	2956	0.00
A_u	3004	2978	33.10
B_g	3045	3020	0.00
A_u	3049	3023	120.67
A_g	3053	3028	0.00
B_u	3054	3028	86.08

Unscaled Zero Point Vibrational Energy (zpe) 28299.2 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 28058.7 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 B97D3/cc-pVDZ

A	B	C
0.77215	0.11986	0.11257

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

Geometric Data calculated at B97D3/cc-pVDZ

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	-1.091	0.635	0.885
H6	-1.091	0.635	-0.885
H7	1.091	-0.635	0.885
H8	1.091	-0.635	-0.885
H9	-0.210	2.827	0.000
H10	1.076	1.966	0.892
H11	1.076	1.966	-0.892
H12	0.210	-2.827	0.000
H13	-1.076	-1.966	0.892
H14	-1.076	-1.966	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5348	1.5324	2.5609	1.1094	1.1094	2.1680	2.1680	2.1961	2.1900	2.1900	3.5248	2.8319	2.8319
C2	1.5348		2.5609	1.5324	2.1680	2.1680	1.1094	1.1094	3.5248	2.8319	2.8319	2.1961	2.1900	2.1900
C3	1.5324	2.5609		3.9316	2.1734	2.1734	2.7853	2.7853	1.1053	1.1068	1.1068	4.7514	4.2593	4.2593
C4	2.5609	1.5324	3.9316		2.7853	2.7853	2.1734	2.1734	4.7514	4.2593	4.2593	1.1053	1.1068	1.1068
H5	1.1094	2.1680	2.1734	2.7853		1.7701	2.5244	3.0832	2.5226	2.5434	3.1024	3.8024	2.6012	3.1500
H6	1.1094	2.1680	2.1734	2.7853	1.7701		3.0832	2.5244	2.5226	3.1024	2.5434	3.8024	3.1500	2.6012
H7	2.1680	1.1094	2.7853	2.1734	2.5244	3.0832		1.7701	3.8024	2.6012	3.1500	2.5226	2.5434	3.1024
H8	2.1680	1.1094	2.7853	2.1734	3.0832	2.5244	1.7701		3.8024	3.1500	2.6012	2.5226	3.1024	2.5434
H9	2.1961	3.5248	1.1053	4.7514	2.5226	2.5226	3.8024	3.8024		1.7859	1.7859	5.6691	4.9515	4.9515
H10	2.1900	2.8319	1.1068	4.2593	2.5434	3.1024	2.6012	3.1500	1.7859		1.7831	4.9515	4.4829	4.8245
H11	2.1900	2.8319	1.1068	4.2593	3.1024	2.5434	3.1500	2.6012	1.7859	1.7831		4.9515	4.8245	4.4829
H12	3.5248	2.1961	4.7514	1.1053	3.8024	3.8024	2.5226	2.5226	5.6691	4.9515	4.9515		1.7859	1.7859
H13	2.8319	2.1900	4.2593	1.1068	2.6012	3.1500	2.5434	3.1024	4.9515	4.4829	4.8245	1.7859		1.7831
H14	2.8319	2.1900	4.2593	1.1068	3.1500	2.6012	3.1024	2.5434	4.9515	4.8245	4.4829	1.7859	1.7831

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.213	C1	C2	H7	109.091
C1	C2	H8	109.091	C1	C3	H9	111.706
C1	C3	H11	111.127	C1	C3	H12	30.863
C2	C1	C3	113.213	C2	C1	H5	109.091
C2	C1	H6	109.091	C2	C4	H10	17.204
C2	C4	H13	111.127	C2	C4	H14	111.127
C3	C1	H5	109.671	C3	C1	H6	109.671
C4	C2	H7	109.671	C4	C2	H8	109.671
H5	C1	H6	105.838	H7	C2	H8	105.838
H9	C3	H11	107.677	H9	C3	H12	142.570
H10	C4	H13	94.440	H10	C4	H14	114.497
H11	C3	H12	93.907	H13	C4	H14	107.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.046
3	C	-0.006
4	C	-0.006
5	H	0.005
6	H	0.005
7	H	0.005
8	H	0.005
9	H	0.011
10	H	0.015
11	H	0.015
12	H	0.011
13	H	0.015
14	H	0.015

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	-28.533	-0.340	0.000
y	-0.340	-28.902	0.000
z	0.000	0.000	-27.941

Traceless
	x	y	z
x	-0.111	-0.340	0.000
y	-0.340	-0.665	0.000
z	0.000	0.000	0.776

Polar
3z²-r²	1.553
x²-y²	0.369
xy	-0.340
xz	0.000
yz	0.000

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

	x	y	z
x	6.822	0.246	0.000
y	0.246	8.217	0.000
z	0.000	0.000	6.494

<r²> (average value of r²) Å²

<r²>	120.065
(<r²>)^1/2	10.957

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-158.358541
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 B97D3/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3037	41.34
2	A	3050	3024	1.94
3	A	2999	2973	33.45
4	A	2977	2951	29.55
5	A	2960	2934	27.98
6	A	1459	1447	0.32
7	A	1453	1440	3.18
8	A	1434	1422	0.17
9	A	1371	1359	0.54
10	A	1342	1331	1.42
11	A	1280	1269	0.07
12	A	1161	1151	0.02
13	A	1076	1067	0.08
14	A	971	963	0.43
15	A	821	814	0.01
16	A	784	777	1.55
17	A	323	321	0.02
18	A	268	266	0.03
19	A	103	102	0.00
20	B	3058	3032	56.02
21	B	3051	3025	92.45
22	B	3003	2978	38.84
23	B	2974	2949	31.65
24	B	2958	2933	37.46
25	B	1453	1440	6.20
26	B	1444	1432	6.12
27	B	1428	1416	0.27
28	B	1374	1363	6.00
29	B	1331	1320	6.71
30	B	1256	1245	0.99
31	B	1124	1115	2.21
32	B	956	948	1.99
33	B	947	939	1.74
34	B	739	733	3.64
35	B	427	424	0.38
36	B	213	211	0.09

Unscaled Zero Point Vibrational Energy (zpe) 28316.0 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 28075.3 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 B97D3/cc-pVDZ

A	B	C
0.77215	0.11986	0.11257

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

Geometric Data calculated at B97D3/cc-pVDZ

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: B97D3/cc-pVDZ

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: B97D3/cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)