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 HF/SDD

	hartrees
Energy at 0K	-157.251415
Energy at 298.15K	-157.262278
HF Energy	-157.251415
Nuclear repulsion energy	130.430368

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/SDD

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	3267	2941	0.00	136.11	0.67	0.80
2	A_g	3196	2878	0.00	456.43	0.03	0.05
3	A_g	3180	2863	0.00	32.81	0.25	0.40
4	A_g	1651	1487	0.00	9.09	0.74	0.85
5	A_g	1646	1482	0.00	38.49	0.73	0.84
6	A_g	1564	1408	0.00	2.01	0.06	0.12
7	A_g	1534	1381	0.00	1.12	0.60	0.75
8	A_g	1282	1154	0.00	11.09	0.39	0.56
9	A_g	1155	1040	0.00	25.02	0.56	0.72
10	A_g	904	814	0.00	21.78	0.25	0.40
11	A_g	454	409	0.00	4.12	0.22	0.37
12	A_u	3274	2948	246.55	0.00	0.62	0.77
13	A_u	3236	2914	13.07	0.00	0.00	0.00
14	A_u	1648	1483	19.07	0.00	0.38	0.55
15	A_u	1409	1269	0.10	0.00	0.00	0.00
16	A_u	1055	950	1.60	0.00	0.00	0.00
17	A_u	805	724	4.59	0.00	0.00	0.00
18	A_u	232	209	0.00	0.00	0.00	0.00
19	A_u	122	110	0.01	0.00	0.00	0.00
20	B_g	3265	2940	0.00	63.52	0.75	0.86
21	B_g	3216	2896	0.00	153.91	0.75	0.86
22	B_g	1647	1483	0.00	27.47	0.75	0.86
23	B_g	1446	1302	0.00	27.37	0.75	0.86
24	B_g	1337	1204	0.00	3.59	0.75	0.86
25	B_g	893	804	0.00	0.58	0.75	0.86
26	B_g	264	238	0.00	0.01	0.75	0.86
27	B_u	3268	2943	162.12	0.00	0.75	0.86
28	B_u	3192	2874	68.41	0.00	0.00	0.00
29	B_u	3184	2867	144.83	0.00	0.00	0.00
30	B_u	1660	1495	12.69	0.00	0.00	0.00
31	B_u	1644	1480	4.24	0.00	0.00	0.00
32	B_u	1565	1409	12.95	0.00	0.00	0.00
33	B_u	1466	1320	0.44	0.00	0.00	0.00
34	B_u	1105	995	3.09	0.00	0.00	0.00
35	B_u	1069	962	7.09	0.00	0.00	0.00
36	B_u	280	252	0.10	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31056.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 27963.2 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/SDD

A	B	C
0.78504	0.12004	0.11269

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

Geometric Data calculated at HF/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.641	0.000
C2	0.425	-0.641	0.000
C3	0.425	1.922	0.000
C4	-0.425	-1.922	0.000
H5	-1.075	0.639	0.871
H6	-1.075	0.639	-0.871
H7	1.075	-0.639	0.871
H8	1.075	-0.639	-0.871
H9	-0.200	2.809	0.000
H10	1.063	1.965	0.877
H11	1.063	1.965	-0.877
H12	0.200	-2.809	0.000
H13	-1.063	-1.965	0.877
H14	-1.063	-1.965	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5383	1.5371	2.5629	1.0871	1.0871	2.1558	2.1558	2.1797	2.1765	2.1765	3.5063	2.8227	2.8227
C2	1.5383		2.5629	1.5371	2.1558	2.1558	1.0871	1.0871	3.5063	2.8227	2.8227	2.1797	2.1765	2.1765
C3	1.5371	2.5629		3.9365	2.1579	2.1579	2.7817	2.7817	1.0853	1.0859	1.0859	4.7363	4.2533	4.2533
C4	2.5629	1.5371	3.9365		2.7817	2.7817	2.1579	2.1579	4.7363	4.2533	4.2533	1.0853	1.0859	1.0859
H5	1.0871	2.1558	2.1579	2.7817		1.7420	2.5016	3.0483	2.4973	2.5167	3.0643	3.7779	2.6034	3.1359
H6	1.0871	2.1558	2.1579	2.7817	1.7420		3.0483	2.5016	2.4973	3.0643	2.5167	3.7779	3.1359	2.6034
H7	2.1558	1.0871	2.7817	2.1579	2.5016	3.0483		1.7420	3.7779	2.6034	3.1359	2.4973	2.5167	3.0643
H8	2.1558	1.0871	2.7817	2.1579	3.0483	2.5016	1.7420		3.7779	3.1359	2.6034	2.4973	3.0643	2.5167
H9	2.1797	3.5063	1.0853	4.7363	2.4973	2.4973	3.7779	3.7779		1.7547	1.7547	5.6325	4.9300	4.9300
H10	2.1765	2.8227	1.0859	4.2533	2.5167	3.0643	2.6034	3.1359	1.7547		1.7546	4.9300	4.4681	4.8003
H11	2.1765	2.8227	1.0859	4.2533	3.0643	2.5167	3.1359	2.6034	1.7547	1.7546		4.9300	4.8003	4.4681
H12	3.5063	2.1797	4.7363	1.0853	3.7779	3.7779	2.4973	2.4973	5.6325	4.9300	4.9300		1.7547	1.7547
H13	2.8227	2.1765	4.2533	1.0859	2.6034	3.1359	2.5167	3.0643	4.9300	4.4681	4.8003	1.7547		1.7546
H14	2.8227	2.1765	4.2533	1.0859	3.1359	2.6034	3.0643	2.5167	4.9300	4.8003	4.4681	1.7547	1.7546

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.889	C1	C2	H7	109.192
C1	C2	H8	109.192	C1	C3	H9	111.273
C1	C3	H11	110.979	C1	C3	H12	30.847
C2	C1	C3	112.889	C2	C1	H5	109.192
C2	C1	H6	109.192	C2	C4	H10	17.278
C2	C4	H13	110.979	C2	C4	H14	110.979
C3	C1	H5	109.437	C3	C1	H6	109.437
C4	C2	H7	109.437	C4	C2	H8	109.437
H5	C1	H6	106.493	H7	C2	H8	106.493
H9	C3	H11	107.836	H9	C3	H12	142.120
H10	C4	H13	94.313	H10	C4	H14	114.110
H11	C3	H12	93.864	H13	C4	H14	107.784

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.251
3	C	-0.570
4	C	-0.570
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152
9	H	0.180
10	H	0.168
11	H	0.168
12	H	0.180
13	H	0.168
14	H	0.168

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	-28.796	-0.391	0.000
y	-0.391	-29.295	0.000
z	0.000	0.000	-28.047

Traceless
	x	y	z
x	-0.125	-0.391	0.000
y	-0.391	-0.874	0.000
z	0.000	0.000	0.999

Polar
3z²-r²	1.997
x²-y²	0.499
xy	-0.391
xz	0.000
yz	0.000

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

	x	y	z
x	5.846	0.158	0.000
y	0.158	6.831	0.000
z	0.000	0.000	5.726

<r²> (average value of r²) Å²

<r²>	119.718
(<r²>)^1/2	10.942

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-157.249954
Energy at 298.15K
Nuclear repulsion energy	132.146523

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/SDD

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	3284	2957	83.37	46.68	0.75	0.86
2	A	3264	2939	0.01	122.65	0.62	0.77
3	A	3227	2906	40.09	150.86	0.39	0.57
4	A	3200	2881	0.21	425.66	0.05	0.09
5	A	3186	2869	86.08	36.69	0.33	0.50
6	A	1659	1494	1.61	6.37	0.75	0.86
7	A	1654	1490	7.83	2.05	0.66	0.79
8	A	1641	1477	0.36	27.18	0.73	0.84
9	A	1567	1411	7.71	1.67	0.06	0.12
10	A	1514	1363	0.13	2.44	0.71	0.83
11	A	1432	1289	0.71	21.20	0.73	0.84
12	A	1320	1189	0.14	2.04	0.21	0.35
13	A	1187	1069	0.23	9.97	0.59	0.74
14	A	1091	982	0.62	5.89	0.29	0.45
15	A	905	815	0.43	6.98	0.17	0.29
16	A	855	770	1.99	15.25	0.14	0.24
17	A	341	307	0.03	0.60	0.13	0.23
18	A	272	245	0.04	0.05	0.32	0.48
19	A	114	102	0.00	0.05	0.75	0.86
20	B	3275	2949	142.32	7.07	0.75	0.86
21	B	3266	2941	153.75	1.23	0.75	0.86
22	B	3232	2910	37.43	41.87	0.75	0.86
23	B	3190	2872	55.79	14.71	0.75	0.86
24	B	3181	2864	41.87	17.93	0.75	0.86
25	B	1655	1490	18.43	1.40	0.75	0.86
26	B	1650	1485	6.71	12.74	0.75	0.86
27	B	1641	1478	2.99	25.76	0.75	0.86
28	B	1564	1408	8.52	0.24	0.75	0.86
29	B	1522	1371	0.53	0.48	0.75	0.86
30	B	1408	1268	0.10	6.95	0.75	0.86
31	B	1270	1143	3.24	4.05	0.75	0.86
32	B	1068	961	3.78	0.82	0.75	0.86
33	B	1038	935	3.02	13.62	0.75	0.86
34	B	827	744	5.00	0.81	0.75	0.86
35	B	466	420	0.39	0.36	0.75	0.86
36	B	219	197	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 31091.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 27994.8 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 HF/SDD

A	B	C
0.78504	0.12004	0.11269

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

Geometric Data calculated at HF/SDD

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/SDD

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/SDD

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)