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/LANL2DZ

	hartrees
Energy at 0K	-157.250552
Energy at 298.15K	-157.261412
HF Energy	-157.250552
Nuclear repulsion energy	130.417883

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/LANL2DZ

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	3268	2941	0.00	136.34	0.67	0.80
2	A_g	3197	2877	0.00	453.69	0.03	0.06
3	A_g	3181	2862	0.00	34.47	0.23	0.37
4	A_g	1651	1486	0.00	7.79	0.74	0.85
5	A_g	1646	1481	0.00	39.72	0.73	0.84
6	A_g	1564	1407	0.00	2.03	0.06	0.11
7	A_g	1534	1381	0.00	1.14	0.61	0.76
8	A_g	1282	1154	0.00	11.06	0.39	0.56
9	A_g	1155	1039	0.00	25.04	0.56	0.72
10	A_g	904	813	0.00	21.80	0.25	0.40
11	A_g	454	409	0.00	4.12	0.22	0.37
12	A_u	3276	2948	252.27	0.00	0.62	0.77
13	A_u	3238	2914	12.90	0.00	0.61	0.76
14	A_u	1647	1482	18.91	0.00	0.73	0.84
15	A_u	1409	1268	0.11	0.00	0.00	0.00
16	A_u	1054	949	1.57	0.00	0.00	0.00
17	A_u	805	724	4.47	0.00	0.26	0.42
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	3267	2940	0.00	63.27	0.75	0.86
21	B_g	3218	2896	0.00	154.07	0.75	0.86
22	B_g	1646	1481	0.00	27.46	0.75	0.86
23	B_g	1446	1301	0.00	27.29	0.75	0.86
24	B_g	1337	1203	0.00	3.58	0.75	0.86
25	B_g	893	804	0.00	0.58	0.75	0.86
26	B_g	264	237	0.00	0.01	0.75	0.86
27	B_u	3269	2942	165.05	0.00	0.75	0.86
28	B_u	3193	2873	70.50	0.00	0.00	0.00
29	B_u	3185	2866	146.18	0.00	0.75	0.86
30	B_u	1660	1494	12.34	0.00	0.00	0.00
31	B_u	1643	1479	4.33	0.00	0.75	0.86
32	B_u	1566	1409	12.69	0.00	0.00	0.00
33	B_u	1466	1319	0.46	0.00	0.00	0.00
34	B_u	1105	994	3.01	0.00	0.00	0.00
35	B_u	1068	962	7.00	0.00	0.00	0.00
36	B_u	280	252	0.09	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31061.6 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 27952.3 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 HF/LANL2DZ

A	B	C
0.78503	0.12000	0.11266

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

Geometric Data calculated at HF/LANL2DZ

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		1.5384	1.5373	2.5633	1.0871	1.0871	2.1560	2.1560	2.1799	2.1767	2.1767	3.5067	2.8232	2.8232
C2	1.5384		2.5633	1.5373	2.1560	2.1560	1.0871	1.0871	3.5067	2.8232	2.8232	2.1799	2.1767	2.1767
C3	1.5373	2.5633		3.9371	2.1580	2.1580	2.7821	2.7821	1.0853	1.0859	1.0859	4.7369	4.2540	4.2540
C4	2.5633	1.5373	3.9371		2.7821	2.7821	2.1580	2.1580	4.7369	4.2540	4.2540	1.0853	1.0859	1.0859
H5	1.0871	2.1560	2.1580	2.7821		1.7420	2.5018	3.0485	2.4973	2.5169	3.0645	3.7783	2.6039	3.1364
H6	1.0871	2.1560	2.1580	2.7821	1.7420		3.0485	2.5018	2.4973	3.0645	2.5169	3.7783	3.1364	2.6039
H7	2.1560	1.0871	2.7821	2.1580	2.5018	3.0485		1.7420	3.7783	2.6039	3.1364	2.4973	2.5169	3.0645
H8	2.1560	1.0871	2.7821	2.1580	3.0485	2.5018	1.7420		3.7783	3.1364	2.6039	2.4973	3.0645	2.5169
H9	2.1799	3.5067	1.0853	4.7369	2.4973	2.4973	3.7783	3.7783		1.7547	1.7547	5.6330	4.9307	4.9307
H10	2.1767	2.8232	1.0859	4.2540	2.5169	3.0645	2.6039	3.1364	1.7547		1.7546	4.9307	4.4689	4.8010
H11	2.1767	2.8232	1.0859	4.2540	3.0645	2.5169	3.1364	2.6039	1.7547	1.7546		4.9307	4.8010	4.4689
H12	3.5067	2.1799	4.7369	1.0853	3.7783	3.7783	2.4973	2.4973	5.6330	4.9307	4.9307		1.7547	1.7547
H13	2.8232	2.1767	4.2540	1.0859	2.6039	3.1364	2.5169	3.0645	4.9307	4.4689	4.8010	1.7547		1.7546
H14	2.8232	2.1767	4.2540	1.0859	3.1364	2.6039	3.0645	2.5169	4.9307	4.8010	4.4689	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	112.899	C1	C2	H7	109.193
C1	C2	H8	109.193	C1	C3	H9	111.272
C1	C3	H11	110.983	C1	C3	H12	30.843
C2	C1	C3	112.899	C2	C1	H5	109.193
C2	C1	H6	109.193	C2	C4	H10	17.275
C2	C4	H13	110.983	C2	C4	H14	110.983
C3	C1	H5	109.432	C3	C1	H6	109.432
C4	C2	H7	109.432	C4	C2	H8	109.432
H5	C1	H6	106.489	H7	C2	H8	106.489
H9	C3	H11	107.835	H9	C3	H12	142.115
H10	C4	H13	94.320	H10	C4	H14	114.113
H11	C3	H12	93.869	H13	C4	H14	107.778

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.245
3	C	-0.554
4	C	-0.554
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148
9	H	0.175
10	H	0.164
11	H	0.164
12	H	0.175
13	H	0.164
14	H	0.164

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	-28.815	-0.394	0.000
y	-0.394	-29.314	0.000
z	0.000	0.000	-28.061

Traceless
	x	y	z
x	-0.127	-0.394	0.000
y	-0.394	-0.877	0.000
z	0.000	0.000	1.004

Polar
3z²-r²	2.007
x²-y²	0.500
xy	-0.394
xz	0.000
yz	0.000

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

	x	y	z
x	5.849	0.158	0.000
y	0.158	6.837	0.000
z	0.000	0.000	5.729

<r²> (average value of r²) Å²

<r²>	119.756
(<r²>)^1/2	10.943

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-157.249098
Energy at 298.15K
Nuclear repulsion energy	132.133463

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/LANL2DZ

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	3285	2956	85.15	46.68	0.75	0.86
2	A	3266	2939	0.01	122.61	0.62	0.77
3	A	3229	2906	40.76	150.36	0.40	0.57
4	A	3201	2880	0.38	423.76	0.05	0.09
5	A	3187	2868	87.16	38.60	0.30	0.47
6	A	1659	1493	1.55	6.39	0.75	0.86
7	A	1654	1489	7.73	1.93	0.65	0.79
8	A	1640	1476	0.42	27.25	0.73	0.84
9	A	1567	1410	7.56	1.69	0.06	0.12
10	A	1514	1363	0.13	2.42	0.71	0.83
11	A	1432	1288	0.70	21.15	0.73	0.84
12	A	1320	1188	0.14	2.04	0.21	0.35
13	A	1187	1068	0.24	9.99	0.59	0.74
14	A	1091	982	0.61	5.88	0.29	0.46
15	A	905	814	0.41	7.00	0.17	0.29
16	A	855	769	1.96	15.27	0.14	0.24
17	A	341	307	0.03	0.60	0.13	0.24
18	A	272	245	0.04	0.04	0.32	0.49
19	A	113	102	0.00	0.05	0.75	0.86
20	B	3277	2949	146.17	6.89	0.75	0.86
21	B	3267	2940	156.23	1.26	0.75	0.86
22	B	3234	2910	37.59	42.10	0.75	0.86
23	B	3191	2871	56.43	15.38	0.75	0.86
24	B	3182	2864	42.54	17.35	0.75	0.86
25	B	1655	1489	18.23	1.11	0.75	0.86
26	B	1649	1484	6.49	13.22	0.75	0.86
27	B	1641	1477	3.14	25.50	0.75	0.86
28	B	1564	1407	8.44	0.23	0.75	0.86
29	B	1523	1370	0.57	0.47	0.75	0.86
30	B	1408	1267	0.10	6.93	0.75	0.86
31	B	1270	1143	3.19	4.05	0.75	0.86
32	B	1068	961	3.72	0.82	0.75	0.86
33	B	1038	934	3.00	13.62	0.75	0.86
34	B	826	744	4.90	0.81	0.75	0.86
35	B	466	419	0.38	0.36	0.75	0.86
36	B	219	197	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 31096.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 27984.0 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 HF/LANL2DZ

A	B	C
0.78503	0.12000	0.11266

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

Geometric Data calculated at HF/LANL2DZ

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/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)