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 B2PLYP/6-31+G**

	hartrees
Energy at 0K	-158.268542
Energy at 298.15K	-158.279197
HF Energy	-158.073485
Nuclear repulsion energy	130.483875

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 B2PLYP/6-31+G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	117	0.01
A_u	225	214	0.00
B_u	261	248	0.00
B_g	261	249	0.00
A_g	429	409	0.00
A_u	746	710	2.45
B_g	824	784	0.00
A_g	854	813	0.00
A_u	973	927	0.75
B_u	991	944	5.21
B_u	1035	986	0.04
A_g	1085	1034	0.00
A_g	1186	1130	0.00
B_g	1230	1171	0.00
A_u	1307	1245	0.44
B_u	1340	1276	3.10
B_g	1347	1282	0.00
A_g	1419	1352	0.00
A_g	1437	1368	0.00
B_u	1439	1371	5.87
A_g	1515	1443	0.00
B_u	1518	1445	2.63
B_g	1525	1452	0.00
A_u	1526	1454	16.25
A_g	1530	1457	0.00
B_u	1537	1463	8.63
A_g	3052	2907	0.00
B_u	3059	2913	55.49
B_u	3066	2920	87.39
A_g	3067	2921	0.00
B_g	3081	2935	0.00
A_u	3103	2955	26.84
B_g	3139	2990	0.00
A_u	3143	2993	117.20
A_g	3145	2995	0.00
B_u	3145	2996	82.36

Unscaled Zero Point Vibrational Energy (zpe) 29329.9 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 27933.8 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 B2PLYP/6-31+G**

A	B	C
0.78382	0.12071	0.11338

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.639	0.000
C2	0.422	-0.639	0.000
C3	0.422	1.915	0.000
C4	-0.422	-1.915	0.000
H5	-1.079	0.634	0.877
H6	-1.079	0.634	-0.877
H7	1.079	-0.634	0.877
H8	1.079	-0.634	-0.877
H9	-0.206	2.809	0.000
H10	1.065	1.959	0.883
H11	1.065	1.959	-0.883
H12	0.206	-2.809	0.000
H13	-1.065	-1.959	0.883
H14	-1.065	-1.959	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5305	1.5296	2.5537	1.0961	1.0961	2.1543	2.1543	2.1810	2.1756	2.1756	3.5045	2.8180	2.8180
C2	1.5305		2.5537	1.5296	2.1543	2.1543	1.0961	1.0961	3.5045	2.8180	2.8180	2.1810	2.1756	2.1756
C3	1.5296	2.5537		3.9216	2.1591	2.1591	2.7747	2.7747	1.0926	1.0935	1.0935	4.7290	4.2423	4.2423
C4	2.5537	1.5296	3.9216		2.7747	2.7747	2.1591	2.1591	4.7290	4.2423	4.2423	1.0926	1.0935	1.0935
H5	1.0961	2.1543	2.1591	2.7747		1.7539	2.5032	3.0565	2.5023	2.5208	3.0742	3.7785	2.5929	3.1337
H6	1.0961	2.1543	2.1591	2.7747	1.7539		3.0565	2.5032	2.5023	3.0742	2.5208	3.7785	3.1337	2.5929
H7	2.1543	1.0961	2.7747	2.1591	2.5032	3.0565		1.7539	3.7785	2.5929	3.1337	2.5023	2.5208	3.0742
H8	2.1543	1.0961	2.7747	2.1591	3.0565	2.5032	1.7539		3.7785	3.1337	2.5929	2.5023	3.0742	2.5208
H9	2.1810	3.5045	1.0926	4.7290	2.5023	2.5023	3.7785	3.7785		1.7663	1.7663	5.6334	4.9245	4.9245
H10	2.1756	2.8180	1.0935	4.2423	2.5208	3.0742	2.5929	3.1337	1.7663		1.7656	4.9245	4.4597	4.7965
H11	2.1756	2.8180	1.0935	4.2423	3.0742	2.5208	3.1337	2.5929	1.7663	1.7656		4.9245	4.7965	4.4597
H12	3.5045	2.1810	4.7290	1.0926	3.7785	3.7785	2.5023	2.5023	5.6334	4.9245	4.9245		1.7663	1.7663
H13	2.8180	2.1756	4.2423	1.0935	2.5929	3.1337	2.5208	3.0742	4.9245	4.4597	4.7965	1.7663		1.7656
H14	2.8180	2.1756	4.2423	1.0935	3.1337	2.5929	3.0742	2.5208	4.9245	4.7965	4.4597	1.7663	1.7656

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.128	C1	C2	H7	109.081
C1	C2	H8	109.081	C1	C3	H9	111.473
C1	C3	H11	110.978	C1	C3	H12	30.840
C2	C1	C3	113.128	C2	C1	H5	109.081
C2	C1	H6	109.081	C2	C4	H10	17.232
C2	C4	H13	110.978	C2	C4	H14	110.978
C3	C1	H5	109.526	C3	C1	H6	109.526
C4	C2	H7	109.526	C4	C2	H8	109.526
H5	C1	H6	106.267	H7	C2	H8	106.267
H9	C3	H11	107.791	H9	C3	H12	142.313
H10	C4	H13	94.303	H10	C4	H14	114.268
H11	C3	H12	93.834	H13	C4	H14	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.165
3	C	-0.517
4	C	-0.517
5	H	0.132
6	H	0.132
7	H	0.132
8	H	0.132
9	H	0.140
10	H	0.139
11	H	0.139
12	H	0.140
13	H	0.139
14	H	0.139

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	-29.271	-0.435	0.000
y	-0.435	-29.642	0.000
z	0.000	0.000	-28.395

Traceless
	x	y	z
x	-0.253	-0.435	0.000
y	-0.435	-0.809	0.000
z	0.000	0.000	1.061

Polar
3z²-r²	2.123
x²-y²	0.371
xy	-0.435
xz	0.000
yz	0.000

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

	x	y	z
x	6.930	0.253	0.000
y	0.253	8.072	0.000
z	0.000	0.000	6.503

<r²> (average value of r²) Å²

<r²>	119.558
(<r²>)^1/2	10.934

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-158.267251
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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3006	40.37
2	A	3141	2991	0.94
3	A	3095	2947	29.64
4	A	3071	2925	26.32
5	A	3056	2911	28.41
6	A	1538	1465	1.69
7	A	1530	1458	5.14
8	A	1513	1441	0.03
9	A	1439	1371	3.76
10	A	1399	1332	0.56
11	A	1329	1266	0.23
12	A	1214	1156	0.08
13	A	1105	1053	0.12
14	A	1007	959	0.21
15	A	845	805	0.03
16	A	806	767	1.35
17	A	325	310	0.01
18	A	269	256	0.00
19	A	113	107	0.01
20	B	3149	2999	54.11
21	B	3142	2992	91.36
22	B	3099	2952	34.32
23	B	3069	2922	29.93
24	B	3055	2909	34.61
25	B	1532	1459	11.04
26	B	1525	1452	10.23
27	B	1510	1439	0.48
28	B	1441	1372	7.24
29	B	1390	1324	2.76
30	B	1305	1243	0.44
31	B	1171	1115	1.92
32	B	982	936	0.10
33	B	979	932	3.35
34	B	758	722	2.95
35	B	438	417	0.25
36	B	218	207	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29356.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 27959.0 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 B2PLYP/6-31+G**

A	B	C
0.78382	0.12071	0.11338

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

Geometric Data calculated at B2PLYP/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: B2PLYP/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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)