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/TZVP

	hartrees
Energy at 0K	-158.411255
Energy at 298.15K	-158.421799
HF Energy	-158.411255
Nuclear repulsion energy	130.211892

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3044	3000	0.00
2	A_g	2974	2931	0.00
3	A_g	2956	2913	0.00
4	A_g	1480	1459	0.00
5	A_g	1463	1442	0.00
6	A_g	1386	1366	0.00
7	A_g	1367	1347	0.00
8	A_g	1146	1130	0.00
9	A_g	1042	1027	0.00
10	A_g	824	812	0.00
11	A_g	421	415	0.00
12	A_u	3041	2998	136.51
13	A_u	3001	2957	22.53
14	A_u	1475	1454	14.17
15	A_u	1271	1252	0.16
16	A_u	953	939	0.96
17	A_u	729	719	3.20
18	A_u	213	210	0.00
19	A_u	117	116	0.01
20	B_g	3037	2993	0.00
21	B_g	2978	2935	0.00
22	B_g	1473	1452	0.00
23	B_g	1314	1295	0.00
24	B_g	1187	1170	0.00
25	B_g	805	793	0.00
26	B_g	251	247	0.00
27	B_u	3045	3001	94.10
28	B_u	2973	2931	106.19
29	B_u	2964	2922	43.68
30	B_u	1488	1466	8.00
31	B_u	1467	1446	1.89
32	B_u	1388	1368	4.72
33	B_u	1302	1283	3.68
34	B_u	996	982	0.15
35	B_u	964	950	5.85
36	B_u	255	252	0.01

Unscaled Zero Point Vibrational Energy (zpe) 28393.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 27984.3 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/TZVP

A	B	C
0.78004	0.12032	0.11300

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.640	0.000
C2	-0.422	-0.640	0.000
C3	-0.422	1.918	0.000
C4	0.422	-1.918	0.000
H5	1.083	0.634	0.879
H6	1.083	0.634	-0.879
H7	-1.083	-0.634	0.879
H8	-1.083	-0.634	-0.879
H9	0.207	2.816	0.000
H10	-0.207	-2.816	0.000
H11	-1.069	1.962	-0.885
H12	-1.069	1.962	0.885
H13	1.069	-1.962	-0.885
H14	1.069	-1.962	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5329	1.5313	2.5576	1.0998	1.0998	2.1588	2.1588	2.1865	3.5124	2.1804	2.1804	2.8233	2.8233
C2	1.5329		2.5576	1.5313	2.1588	2.1588	1.0998	1.0998	3.5124	2.1865	2.8233	2.8233	2.1804	2.1804
C3	1.5313	2.5576		3.9272	2.1646	2.1646	2.7787	2.7787	1.0963	4.7384	1.0974	1.0974	4.2494	4.2494
C4	2.5576	1.5313	3.9272		2.7787	2.7787	2.1646	2.1646	4.7384	1.0963	4.2494	4.2494	1.0974	1.0974
H5	1.0998	2.1588	2.1646	2.7787		1.7574	2.5104	3.0643	2.5100	3.7865	3.0833	2.5289	3.1385	2.5960
H6	1.0998	2.1588	2.1646	2.7787	1.7574		3.0643	2.5104	2.5100	3.7865	2.5289	3.0833	2.5960	3.1385
H7	2.1588	1.0998	2.7787	2.1646	2.5104	3.0643		1.7574	3.7865	2.5100	3.1385	2.5960	3.0833	2.5289
H8	2.1588	1.0998	2.7787	2.1646	3.0643	2.5104	1.7574		3.7865	2.5100	2.5960	3.1385	2.5289	3.0833
H9	2.1865	3.5124	1.0963	4.7384	2.5100	2.5100	3.7865	3.7865		5.6467	1.7722	1.7722	4.9348	4.9348
H10	3.5124	2.1865	4.7384	1.0963	3.7865	3.7865	2.5100	2.5100	5.6467		4.9348	4.9348	1.7722	1.7722
H11	2.1804	2.8233	1.0974	4.2494	3.0833	2.5289	3.1385	2.5960	1.7722	4.9348		1.7704	4.4684	4.8064
H12	2.1804	2.8233	1.0974	4.2494	2.5289	3.0833	2.5960	3.1385	1.7722	4.9348	1.7704		4.8064	4.4684
H13	2.8233	2.1804	4.2494	1.0974	3.1385	2.5960	3.0833	2.5289	4.9348	1.7722	4.4684	4.8064		1.7704
H14	2.8233	2.1804	4.2494	1.0974	2.5960	3.1385	2.5289	3.0833	4.9348	1.7722	4.8064	4.4684	1.7704

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.161	C1	C2	H7	109.065
C1	C2	H8	109.065	C1	C3	H9	111.561
C1	C3	H11	111.007	C1	C3	H12	111.007
C2	C1	C3	113.161	C2	C1	H5	109.065
C2	C1	H6	109.065	C2	C4	H10	111.561
C2	C4	H13	111.007	C2	C4	H14	111.007
C3	C1	H5	109.619	C3	C1	H6	109.619
C4	C2	H7	109.619	C4	C2	H8	109.619
H5	C1	H6	106.064	H7	C2	H8	106.064
H9	C3	H11	107.774	H9	C3	H12	107.774
H10	C4	H13	107.774	H10	C4	H14	107.774
H11	C3	H12	107.542	H13	C4	H14	107.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.174
3	C	-0.321
4	C	-0.321
5	H	0.091
6	H	0.091
7	H	0.091
8	H	0.091
9	H	0.113
10	H	0.113
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.100

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	-28.940	0.425	0.000
y	0.425	-29.313	0.000
z	0.000	0.000	-28.146

Traceless
	x	y	z
x	-0.210	0.425	0.000
y	0.425	-0.770	0.000
z	0.000	0.000	0.980

Polar
3z²-r²	1.960
x²-y²	0.373
xy	0.425
xz	0.000
yz	0.000

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

	x	y	z
x	7.310	-0.267	0.000
y	-0.267	8.743	0.000
z	0.000	0.000	7.006

<r²> (average value of r²) Å²

<r²>	119.739
(<r²>)^1/2	10.943

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-158.410355
Energy at 298.15K	-158.420963
HF Energy	-158.410355
Nuclear repulsion energy	132.021126

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3012	48.82
2	A	3040	2996	1.22
3	A	2995	2952	31.58
4	A	2978	2935	34.44
5	A	2959	2916	20.39
6	A	1489	1468	1.40
7	A	1480	1458	4.82
8	A	1462	1441	0.00
9	A	1389	1369	2.94
10	A	1347	1328	0.95
11	A	1291	1272	0.22
12	A	1173	1156	0.05
13	A	1063	1048	0.14
14	A	976	962	0.42
15	A	818	807	0.09
16	A	782	770	1.47
17	A	318	313	0.01
18	A	270	266	0.01
19	A	103	102	0.01
20	B	3050	3006	58.61
21	B	3041	2998	103.14
22	B	2999	2955	38.49
23	B	2976	2933	30.70
24	B	2960	2917	34.12
25	B	1481	1460	10.05
26	B	1474	1452	9.22
27	B	1459	1438	0.37
28	B	1387	1367	6.82
29	B	1348	1329	2.98
30	B	1269	1250	0.43
31	B	1132	1115	2.26
32	B	956	942	1.54
33	B	945	931	2.63
34	B	739	728	3.67
35	B	429	422	0.32
36	B	206	203	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28417.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 28008.4 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 B97D3/TZVP

A	B	C
0.44069	0.15760	0.13429

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.249	0.727	0.625
C2	-0.249	-0.727	0.625
C3	-0.249	1.562	-0.559
C4	0.249	-1.562	-0.559
H5	-0.067	1.208	1.561
H6	1.349	0.728	0.636
H7	0.067	-1.208	1.561
H8	-1.349	-0.728	0.636
H9	0.084	2.603	-0.477
H10	-0.084	-2.603	-0.477
H11	0.120	1.173	-1.515
H12	-1.346	1.565	-0.602
H13	-0.120	-1.173	-1.515
H14	1.346	-1.565	-0.602

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5366	1.5325	2.5769	1.0987	1.1001	2.1568	2.1617	2.1822	3.5232	2.1898	2.1806	2.8853	2.8218
C2	1.5366		2.5769	1.5325	2.1568	2.1617	1.0987	1.1001	3.5232	2.1822	2.8853	2.8218	2.1898	2.1806
C3	1.5325	2.5769		3.1634	2.1573	2.1631	3.5023	2.8078	1.0963	4.1690	1.0957	1.0977	2.9002	3.5108
C4	2.5769	1.5325	3.1634		3.5023	2.8078	2.1573	2.1631	4.1690	1.0963	2.9002	3.5108	1.0957	1.0977
H5	1.0987	2.1568	2.1573	3.5023		1.7578	2.4191	2.4999	2.4744	4.3215	3.0816	2.5388	3.8901	3.7901
H6	1.1001	2.1617	2.1631	2.8078	1.7578		2.4999	3.0667	2.5205	3.7937	2.5171	3.0822	3.2250	2.6065
H7	2.1568	1.0987	3.5023	2.1573	2.4191	2.4999		1.7578	4.3215	2.4744	3.8901	3.7901	3.0816	2.5388
H8	2.1617	1.1001	2.8078	2.1631	2.4999	3.0667	1.7578		3.7937	2.5205	3.2250	2.6065	2.5171	3.0822
H9	2.1822	3.5232	1.0963	4.1690	2.4744	2.5205	4.3215	3.7937		5.2087	1.7670	1.7719	3.9216	4.3566
H10	3.5232	2.1822	4.1690	1.0963	4.3215	3.7937	2.4744	2.5205	5.2087		3.9216	4.3566	1.7670	1.7719
H11	2.1898	2.8853	1.0957	2.9002	3.0816	2.5171	3.8901	3.2250	1.7670	3.9216		1.7706	2.3588	3.1361
H12	2.1806	2.8218	1.0977	3.5108	2.5388	3.0822	3.7901	2.6065	1.7719	4.3566	1.7706		3.1361	4.1288
H13	2.8853	2.1898	2.9002	1.0957	3.8901	3.2250	3.0816	2.5171	3.9216	1.7670	2.3588	3.1361		1.7706
H14	2.8218	2.1806	3.5108	1.0977	3.7901	2.6065	2.5388	3.0822	4.3566	1.7719	3.1361	4.1288	1.7706

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.200	C1	C2	H7	108.712
C1	C2	H8	109.019	C1	C3	H9	111.133
C1	C3	H11	111.779	C1	C3	H12	110.926
C2	C1	C3	114.200	C2	C1	H5	108.712
C2	C1	H6	109.019	C2	C4	H10	111.133
C2	C4	H13	111.779	C2	C4	H14	110.926
C3	C1	H5	109.034	C3	C1	H6	109.407
C4	C2	H7	109.034	C4	C2	H8	109.407
H5	C1	H6	106.159	H7	C2	H8	106.159
H9	C3	H11	107.436	H9	C3	H12	107.726
H10	C4	H13	107.436	H10	C4	H14	107.726
H11	C3	H12	107.651	H13	C4	H14	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.161
3	C	-0.358
4	C	-0.358
5	H	0.105
6	H	0.090
7	H	0.105
8	H	0.090
9	H	0.114
10	H	0.114
11	H	0.111
12	H	0.099
13	H	0.111
14	H	0.099

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	0.091	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.462	0.087	0.000
y	0.087	-28.910	0.000
z	0.000	0.000	-28.849

Traceless
	x	y	z
x	0.418	0.087	0.000
y	0.087	-0.254	0.000
z	0.000	0.000	-0.163

Polar
3z²-r²	-0.326
x²-y²	0.448
xy	0.087
xz	0.000
yz	0.000

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

	x	y	z
x	7.102	-0.086	0.000
y	-0.086	8.319	0.000
z	0.000	0.000	7.408

<r²> (average value of r²) Å²

<r²>	107.447
(<r²>)^1/2	10.366

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)