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 B1B95/6-31+G**

	hartrees
Energy at 0K	-158.361580
Energy at 298.15K	-158.372171
HF Energy	-158.361580
Nuclear repulsion energy	130.871698

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 B1B95/6-31+G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	118	0.01
A_u	216	207	0.00
B_u	250	240	0.00
B_g	256	245	0.00
A_g	422	403	0.00
A_u	735	703	3.53
B_g	809	774	0.00
A_g	853	816	0.00
A_u	961	919	1.26
B_u	979	936	7.22
B_u	1041	996	0.11
A_g	1090	1043	0.00
A_g	1173	1122	0.00
B_g	1207	1154	0.00
A_u	1287	1232	0.28
B_u	1316	1259	2.26
B_g	1331	1274	0.00
A_g	1399	1338	0.00
A_g	1416	1354	0.00
B_u	1416	1355	7.98
A_g	1492	1428	0.00
B_u	1495	1430	2.57
B_g	1501	1436	0.00
A_u	1503	1438	18.81
A_g	1509	1443	0.00
B_u	1514	1448	11.07
A_g	3048	2915	0.00
B_u	3055	2923	50.84
B_u	3060	2927	92.02
A_g	3061	2929	0.00
B_g	3077	2944	0.00
A_u	3100	2966	25.39
B_g	3136	3000	0.00
A_u	3139	3003	108.81
A_g	3144	3008	0.00
B_u	3145	3008	75.30

Unscaled Zero Point Vibrational Energy (zpe) 29130.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 27866.5 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 B1B95/6-31+G**

A	B	C
0.78702	0.12170	0.11430

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.636	0.000
C2	0.420	-0.636	0.000
C3	0.420	1.906	0.000
C4	-0.420	-1.906	0.000
H5	-1.079	0.631	0.875
H6	-1.079	0.631	-0.875
H7	1.079	-0.631	0.875
H8	1.079	-0.631	-0.875
H9	-0.206	2.802	0.000
H10	1.065	1.952	0.882
H11	1.065	1.952	-0.882
H12	0.206	-2.802	0.000
H13	-1.065	-1.952	0.882
H14	-1.065	-1.952	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5239	1.5222	2.5422	1.0961	1.0961	2.1487	2.1487	2.1764	2.1705	2.1705	3.4943	2.8089	2.8089
C2	1.5239		2.5422	1.5222	2.1487	2.1487	1.0961	1.0961	3.4943	2.8089	2.8089	2.1764	2.1705	2.1705
C3	1.5222	2.5422		3.9035	2.1538	2.1538	2.7635	2.7635	1.0923	1.0935	1.0935	4.7129	4.2264	4.2264
C4	2.5422	1.5222	3.9035		2.7635	2.7635	2.1538	2.1538	4.7129	4.2264	4.2264	1.0923	1.0935	1.0935
H5	1.0961	2.1487	2.1538	2.7635		1.7508	2.4998	3.0519	2.4987	2.5181	3.0706	3.7682	2.5824	3.1235
H6	1.0961	2.1487	2.1538	2.7635	1.7508		3.0519	2.4998	2.4987	3.0706	2.5181	3.7682	3.1235	2.5824
H7	2.1487	1.0961	2.7635	2.1538	2.4998	3.0519		1.7508	3.7682	2.5824	3.1235	2.4987	2.5181	3.0706
H8	2.1487	1.0961	2.7635	2.1538	3.0519	2.4998	1.7508		3.7682	3.1235	2.5824	2.4987	3.0706	2.5181
H9	2.1764	3.4943	1.0923	4.7129	2.4987	2.4987	3.7682	3.7682		1.7647	1.7647	5.6189	4.9104	4.9104
H10	2.1705	2.8089	1.0935	4.2264	2.5181	3.0706	2.5824	3.1235	1.7647		1.7635	4.9104	4.4463	4.7833
H11	2.1705	2.8089	1.0935	4.2264	3.0706	2.5181	3.1235	2.5824	1.7647	1.7635		4.9104	4.7833	4.4463
H12	3.4943	2.1764	4.7129	1.0923	3.7682	3.7682	2.4987	2.4987	5.6189	4.9104	4.9104		1.7647	1.7647
H13	2.8089	2.1705	4.2264	1.0935	2.5824	3.1235	2.5181	3.0706	4.9104	4.4463	4.7833	1.7647		1.7635
H14	2.8089	2.1705	4.2264	1.0935	3.1235	2.5824	3.0706	2.5181	4.9104	4.7833	4.4463	1.7647	1.7635

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.141	C1	C2	H7	109.102
C1	C2	H8	109.102	C1	C3	H9	111.642
C1	C3	H11	111.097	C1	C3	H12	30.849
C2	C1	C3	113.141	C2	C1	H5	109.102
C2	C1	H6	109.102	C2	C4	H10	17.224
C2	C4	H13	111.097	C2	C4	H14	111.097
C3	C1	H5	109.621	C3	C1	H6	109.621
C4	C2	H7	109.621	C4	C2	H8	109.621
H5	C1	H6	106.004	H7	C2	H8	106.004
H9	C3	H11	107.667	H9	C3	H12	142.491
H10	C4	H13	94.414	H10	C4	H14	114.419
H11	C3	H12	93.920	H13	C4	H14	107.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.191
3	C	-0.576
4	C	-0.576
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.156
10	H	0.155
11	H	0.155
12	H	0.156
13	H	0.155
14	H	0.155

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	-28.792	-0.407	0.000
y	-0.407	-29.100	0.000
z	0.000	0.000	-27.999

Traceless
	x	y	z
x	-0.242	-0.407	0.000
y	-0.407	-0.705	0.000
z	0.000	0.000	0.947

Polar
3z²-r²	1.894
x²-y²	0.308
xy	-0.407
xz	0.000
yz	0.000

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

	x	y	z
x	6.971	0.261	0.000
y	0.261	8.132	0.000
z	0.000	0.000	6.540

<r²> (average value of r²) Å²

<r²>	118.540
(<r²>)^1/2	10.888

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-158.360410
Energy at 298.15K
Nuclear repulsion energy	132.702928

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3014	34.44
2	A	3139	3002	3.03
3	A	3092	2958	27.56
4	A	3063	2930	29.79
5	A	3051	2919	25.72
6	A	1509	1444	0.46
7	A	1505	1439	7.08
8	A	1490	1425	0.04
9	A	1412	1351	6.03
10	A	1382	1322	0.20
11	A	1313	1256	0.26
12	A	1194	1142	0.05
13	A	1109	1061	0.10
14	A	989	946	0.13
15	A	844	808	0.00
16	A	796	762	1.91
17	A	315	302	0.01
18	A	208	199	0.01
19	A	105	100	0.01
20	B	3147	3011	48.42
21	B	3139	3003	84.01
22	B	3097	2962	30.48
23	B	3062	2929	30.75
24	B	3050	2918	35.04
25	B	1508	1442	11.26
26	B	1501	1436	14.17
27	B	1486	1422	0.77
28	B	1418	1356	8.80
29	B	1366	1307	1.39
30	B	1287	1231	0.43
31	B	1153	1103	2.53
32	B	985	942	1.97
33	B	965	923	2.94
34	B	744	712	4.16
35	B	428	409	0.41
36	B	206	197	0.09

Unscaled Zero Point Vibrational Energy (zpe) 29102.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 27839.7 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 B1B95/6-31+G**

A	B	C
0.78702	0.12170	0.11430

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

Geometric Data calculated at B1B95/6-31+G**

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: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)