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)

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Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-157.320915
Energy at 298.15K	-157.331789
HF Energy	-157.320915
Nuclear repulsion energy	130.846907

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3227	2922	0.00	155.86	0.65	0.79
2	A_g	3163	2864	0.00	316.13	0.02	0.03
3	A_g	3148	2850	0.00	54.19	0.35	0.52
4	A_g	1623	1470	0.00	7.08	0.75	0.85
5	A_g	1607	1455	0.00	35.98	0.74	0.85
6	A_g	1541	1395	0.00	1.85	0.64	0.78
7	A_g	1523	1379	0.00	0.91	0.68	0.81
8	A_g	1261	1141	0.00	5.19	0.20	0.33
9	A_g	1127	1020	0.00	14.25	0.61	0.75
10	A_g	894	809	0.00	14.62	0.26	0.41
11	A_g	450	407	0.00	2.84	0.16	0.28
12	A_u	3229	2924	164.41	0.00	0.64	0.78
13	A_u	3189	2888	15.69	0.00	0.28	0.44
14	A_u	1617	1464	9.37	0.00	0.75	0.86
15	A_u	1395	1263	0.21	0.00	0.00	0.00
16	A_u	1029	931	0.59	0.00	0.00	0.00
17	A_u	782	708	2.28	0.00	0.00	0.00
18	A_u	242	219	0.00	0.00	0.00	0.00
19	A_u	127	115	0.01	0.00	0.00	0.00
20	B_g	3222	2918	0.00	70.49	0.75	0.86
21	B_g	3168	2869	0.00	164.28	0.75	0.86
22	B_g	1616	1463	0.00	27.22	0.75	0.86
23	B_g	1438	1302	0.00	17.78	0.75	0.86
24	B_g	1314	1190	0.00	1.07	0.75	0.86
25	B_g	867	785	0.00	0.24	0.75	0.86
26	B_g	279	253	0.00	0.02	0.75	0.86
27	B_u	3228	2923	111.76	0.00	0.75	0.86
28	B_u	3159	2861	84.36	0.00	0.75	0.86
29	B_u	3154	2856	57.42	0.00	0.00	0.00
30	B_u	1630	1476	3.24	0.00	0.00	0.00
31	B_u	1609	1457	1.27	0.00	0.75	0.86
32	B_u	1538	1392	2.10	0.00	0.00	0.00
33	B_u	1434	1299	6.08	0.00	0.00	0.00
34	B_u	1085	982	0.51	0.00	0.00	0.00
35	B_u	1044	945	3.14	0.00	0.00	0.00
36	B_u	277	250	0.03	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30615.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 27722.2 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 HF/6-31G(2df,p)

A	B	C
0.79002	0.12105	0.11369

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.638	0.000
C2	0.421	-0.638	0.000
C3	0.421	1.913	0.000
C4	-0.421	-1.913	0.000
H5	-1.074	0.636	0.871
H6	-1.074	0.636	-0.871
H7	1.074	-0.636	0.871
H8	1.074	-0.636	-0.871
H9	-0.207	2.799	0.000
H10	1.061	1.959	0.877
H11	1.061	1.959	-0.877
H12	0.207	-2.799	0.000
H13	-1.061	-1.959	0.877
H14	-1.061	-1.959	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5290	1.5277	2.5511	1.0887	1.0887	2.1492	2.1492	2.1717	2.1705	2.1705	3.4943	2.8154	2.8154
C2	1.5290		2.5511	1.5277	2.1492	2.1492	1.0887	1.0887	3.4943	2.8154	2.8154	2.1717	2.1705	2.1705
C3	1.5277	2.5511		3.9173	2.1503	2.1503	2.7721	2.7721	1.0861	1.0870	1.0870	4.7171	4.2379	4.2379
C4	2.5511	1.5277	3.9173		2.7721	2.7721	2.1503	2.1503	4.7171	4.2379	4.2379	1.0861	1.0870	1.0870
H5	1.0887	2.1492	2.1503	2.7721		1.7418	2.4975	3.0449	2.4878	2.5118	3.0604	3.7688	2.5959	3.1297
H6	1.0887	2.1492	2.1503	2.7721	1.7418		3.0449	2.4975	2.4878	3.0604	2.5118	3.7688	3.1297	2.5959
H7	2.1492	1.0887	2.7721	2.1503	2.4975	3.0449		1.7418	3.7688	2.5959	3.1297	2.4878	2.5118	3.0604
H8	2.1492	1.0887	2.7721	2.1503	3.0449	2.4975	1.7418		3.7688	3.1297	2.5959	2.4878	3.0604	2.5118
H9	2.1717	3.4943	1.0861	4.7171	2.4878	2.4878	3.7688	3.7688		1.7555	1.7555	5.6138	4.9137	4.9137
H10	2.1705	2.8154	1.0870	4.2379	2.5118	3.0604	2.5959	3.1297	1.7555		1.7550	4.9137	4.4562	4.7893
H11	2.1705	2.8154	1.0870	4.2379	3.0604	2.5118	3.1297	2.5959	1.7555	1.7550		4.9137	4.7893	4.4562
H12	3.4943	2.1717	4.7171	1.0861	3.7688	3.7688	2.4878	2.4878	5.6138	4.9137	4.9137		1.7555	1.7555
H13	2.8154	2.1705	4.2379	1.0870	2.5959	3.1297	2.5118	3.0604	4.9137	4.4562	4.7893	1.7555		1.7550
H14	2.8154	2.1705	4.2379	1.0870	3.1297	2.5959	3.0604	2.5118	4.9137	4.7893	4.4562	1.7555	1.7550

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.142	C1	C2	H7	109.218
C1	C2	H8	109.218	C1	C3	H9	111.256
C1	C3	H11	111.105	C1	C3	H12	30.840
C2	C1	C3	113.142	C2	C1	H5	109.218
C2	C1	H6	109.218	C2	C4	H10	17.231
C2	C4	H13	111.105	C2	C4	H14	111.105
C3	C1	H5	109.394	C3	C1	H6	109.394
C4	C2	H7	109.394	C4	C2	H8	109.394
H5	C1	H6	106.242	H7	C2	H8	106.242
H9	C3	H11	107.774	H9	C3	H12	142.097
H10	C4	H13	94.457	H10	C4	H14	114.331
H11	C3	H12	93.982	H13	C4	H14	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.215
3	C	-0.407
4	C	-0.407
5	H	0.117
6	H	0.117
7	H	0.117
8	H	0.117
9	H	0.131
10	H	0.129
11	H	0.129
12	H	0.131
13	H	0.129
14	H	0.129

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	-28.511	-0.404	0.000
y	-0.404	-29.082	0.000
z	0.000	0.000	-27.803

Traceless
	x	y	z
x	-0.069	-0.404	0.000
y	-0.404	-0.925	0.000
z	0.000	0.000	0.994

Polar
3z²-r²	1.987
x²-y²	0.570
xy	-0.404
xz	0.000
yz	0.000

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

	x	y	z
x	6.186	0.166	0.000
y	0.166	7.269	0.000
z	0.000	0.000	6.016

<r²> (average value of r²) Å²

<r²>	118.795
(<r²>)^1/2	10.899

Conformer 2 (Gauche)

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Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-157.319360
Energy at 298.15K
Nuclear repulsion energy	132.511117

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3241	2935	58.28	57.17	0.74	0.85
2	A	3224	2919	0.51	132.71	0.61	0.76
3	A	3185	2884	34.40	163.62	0.30	0.46
4	A	3165	2866	20.40	255.26	0.06	0.12
5	A	3153	2855	31.04	88.88	0.34	0.51
6	A	1629	1475	0.02	1.74	0.72	0.84
7	A	1625	1472	3.35	7.93	0.75	0.86
8	A	1607	1455	0.33	21.76	0.74	0.85
9	A	1538	1393	1.71	2.25	0.75	0.86
10	A	1506	1364	0.47	1.88	0.72	0.84
11	A	1419	1285	0.25	11.94	0.72	0.83
12	A	1298	1175	0.15	1.02	0.15	0.26
13	A	1151	1042	0.07	6.20	0.61	0.76
14	A	1068	967	0.25	3.17	0.19	0.32
15	A	886	802	0.13	7.04	0.15	0.27
16	A	842	763	0.91	7.50	0.12	0.21
17	A	343	311	0.02	0.39	0.05	0.09
18	A	279	253	0.02	0.07	0.19	0.31
19	A	118	107	0.00	0.10	0.75	0.85
20	B	3231	2926	84.47	7.84	0.75	0.86
21	B	3227	2922	119.11	0.30	0.75	0.86
22	B	3187	2886	31.93	49.49	0.75	0.86
23	B	3162	2863	27.73	0.67	0.75	0.86
24	B	3150	2852	29.65	28.71	0.75	0.86
25	B	1624	1471	6.46	3.78	0.75	0.86
26	B	1616	1463	4.41	2.27	0.75	0.86
27	B	1604	1452	0.41	30.44	0.75	0.86
28	B	1543	1397	4.81	1.93	0.75	0.86
29	B	1488	1347	5.15	0.62	0.75	0.86
30	B	1393	1261	0.48	3.59	0.75	0.86
31	B	1249	1131	1.92	1.68	0.75	0.86
32	B	1040	942	0.91	0.18	0.75	0.86
33	B	1020	923	1.34	8.41	0.75	0.86
34	B	802	726	2.44	0.19	0.75	0.86
35	B	461	417	0.20	0.22	0.75	0.86
36	B	230	208	0.02	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30651.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 27754.9 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 HF/6-31G(2df,p)

A	B	C
0.79002	0.12105	0.11369

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

Geometric Data calculated at HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)