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/3-21G*

	hartrees
Energy at 0K	-156.432467
Energy at 298.15K	-156.443361
HF Energy	-156.432467
Nuclear repulsion energy	130.495646

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/3-21G*

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	3251	2934	0.00	151.72	0.65	0.79
2	A_g	3196	2885	0.00	315.45	0.04	0.08
3	A_g	3188	2877	0.00	28.19	0.53	0.69
4	A_g	1675	1512	0.00	34.80	0.74	0.85
5	A_g	1656	1494	0.00	34.18	0.75	0.85
6	A_g	1575	1421	0.00	4.70	0.73	0.85
7	A_g	1516	1368	0.00	1.71	0.66	0.79
8	A_g	1277	1153	0.00	5.89	0.32	0.48
9	A_g	1092	986	0.00	17.42	0.62	0.77
10	A_g	884	798	0.00	17.10	0.28	0.44
11	A_g	456	412	0.00	4.02	0.19	0.32
12	A_u	3262	2944	131.51	0.00	0.60	0.75
13	A_u	3227	2913	0.30	0.00	0.70	0.82
14	A_u	1674	1511	15.81	0.00	0.74	0.85
15	A_u	1429	1290	0.02	0.00	0.00	0.00
16	A_u	1077	972	1.90	0.00	0.69	0.82
17	A_u	801	723	5.45	0.00	0.32	0.48
18	A_u	237	214	0.00	0.00	0.00	0.00
19	A_u	129	116	0.00	0.00	0.00	0.00
20	B_g	3250	2933	0.00	51.25	0.75	0.86
21	B_g	3210	2897	0.00	179.92	0.75	0.86
22	B_g	1673	1510	0.00	44.99	0.75	0.86
23	B_g	1472	1329	0.00	28.49	0.75	0.86
24	B_g	1332	1202	0.00	2.17	0.75	0.86
25	B_g	900	813	0.00	0.37	0.75	0.86
26	B_g	273	246	0.00	0.02	0.75	0.86
27	B_u	3252	2935	90.14	0.00	0.75	0.86
28	B_u	3198	2887	57.52	0.00	0.75	0.86
29	B_u	3191	2880	47.00	0.00	0.75	0.86
30	B_u	1678	1514	10.96	0.00	0.75	0.86
31	B_u	1661	1499	1.59	0.00	0.75	0.86
32	B_u	1573	1420	11.01	0.00	0.00	0.00
33	B_u	1471	1328	0.46	0.00	0.75	0.86
34	B_u	1107	999	10.21	0.00	0.00	0.00
35	B_u	1021	922	1.79	0.00	0.00	0.00
36	B_u	284	256	0.13	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31072.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 28045.9 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/3-21G*

A	B	C
0.77864	0.12064	0.11314

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	0.639	0.000
C2	0.430	-0.639	0.000
C3	0.430	1.917	0.000
C4	-0.430	-1.917	0.000
H5	-1.074	0.634	0.874
H6	-1.074	0.634	-0.874
H7	1.074	-0.634	0.874
H8	1.074	-0.634	-0.874
H9	-0.191	2.806	0.000
H10	1.066	1.949	0.879
H11	1.066	1.949	-0.879
H12	0.191	-2.806	0.000
H13	-1.066	-1.949	0.879
H14	-1.066	-1.949	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5403	1.5408	2.5560	1.0858	1.0858	2.1560	2.1560	2.1803	2.1740	2.1740	3.5004	2.8057	2.8057
C2	1.5403		2.5560	1.5408	2.1560	2.1560	1.0858	1.0858	3.5004	2.8057	2.8057	2.1803	2.1740	2.1740
C3	1.5408	2.5560		3.9297	2.1617	2.1617	2.7730	2.7730	1.0844	1.0850	1.0850	4.7292	4.2374	4.2374
C4	2.5560	1.5408	3.9297		2.7730	2.7730	2.1617	2.1617	4.7292	4.2374	4.2374	1.0844	1.0850	1.0850
H5	1.0858	2.1560	2.1617	2.7730		1.7481	2.4953	3.0467	2.5019	2.5117	3.0627	3.7685	2.5832	3.1217
H6	1.0858	2.1560	2.1617	2.7730	1.7481		3.0467	2.4953	2.5019	3.0627	2.5117	3.7685	3.1217	2.5832
H7	2.1560	1.0858	2.7730	2.1617	2.4953	3.0467		1.7481	3.7685	2.5832	3.1217	2.5019	2.5117	3.0627
H8	2.1560	1.0858	2.7730	2.1617	3.0467	2.4953	1.7481		3.7685	3.1217	2.5832	2.5019	3.0627	2.5117
H9	2.1803	3.5004	1.0844	4.7292	2.5019	2.5019	3.7685	3.7685		1.7570	1.7570	5.6250	4.9137	4.9137
H10	2.1740	2.8057	1.0850	4.2374	2.5117	3.0627	2.5832	3.1217	1.7570		1.7571	4.9137	4.4426	4.7774
H11	2.1740	2.8057	1.0850	4.2374	3.0627	2.5117	3.1217	2.5832	1.7570	1.7571		4.9137	4.7774	4.4426
H12	3.5004	2.1803	4.7292	1.0844	3.7685	3.7685	2.5019	2.5019	5.6250	4.9137	4.9137		1.7570	1.7570
H13	2.8057	2.1740	4.2374	1.0850	2.5832	3.1217	2.5117	3.0627	4.9137	4.4426	4.7774	1.7570		1.7571
H14	2.8057	2.1740	4.2374	1.0850	3.1217	2.5832	3.0627	2.5117	4.9137	4.7774	4.4426	1.7570	1.7571

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.111	C1	C2	H7	109.145
C1	C2	H8	109.145	C1	C3	H9	111.105
C1	C3	H11	110.571	C1	C3	H12	31.042
C2	C1	C3	112.111	C2	C1	H5	109.145
C2	C1	H6	109.145	C2	C4	H10	17.441
C2	C4	H13	110.571	C2	C4	H14	110.571
C3	C1	H5	109.550	C3	C1	H6	109.550
C4	C2	H7	109.550	C4	C2	H8	109.550
H5	C1	H6	107.216	H7	C2	H8	107.216
H9	C3	H11	108.174	H9	C3	H12	142.147
H10	C4	H13	93.762	H10	C4	H14	113.665
H11	C3	H12	93.366	H13	C4	H14	108.143

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	-0.418
3	C	-0.583
4	C	-0.583
5	H	0.203
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.199
10	H	0.197
11	H	0.197
12	H	0.199
13	H	0.197
14	H	0.197

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	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.904	-0.276	0.000
y	-0.276	-29.247	0.000
z	0.000	0.000	-28.367

Traceless
	x	y	z
x	-0.097	-0.276	0.000
y	-0.276	-0.611	0.000
z	0.000	0.000	0.708

Polar
3z²-r²	1.417
x²-y²	0.343
xy	-0.276
xz	0.000
yz	0.000

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

	x	y	z
x	5.730	0.128	0.000
y	0.128	6.724	0.000
z	0.000	0.000	5.642

<r²> (average value of r²) Å²

<r²>	119.384
(<r²>)^1/2	10.926

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-156.431244
Energy at 298.15K
Nuclear repulsion energy	132.339279

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/3-21G*

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	3270	2952	47.70	39.28	0.75	0.86
2	A	3248	2932	0.01	131.32	0.64	0.78
3	A	3222	2908	20.74	155.56	0.41	0.58
4	A	3199	2888	0.34	300.73	0.08	0.15
5	A	3194	2883	38.95	34.05	0.67	0.80
6	A	1685	1521	3.91	13.62	0.75	0.86
7	A	1674	1511	3.70	13.01	0.72	0.84
8	A	1656	1495	0.33	26.28	0.75	0.86
9	A	1578	1424	7.09	1.52	0.73	0.84
10	A	1502	1356	0.40	7.30	0.75	0.86
11	A	1448	1307	0.80	16.68	0.73	0.84
12	A	1316	1187	0.03	1.58	0.30	0.46
13	A	1148	1037	0.01	2.98	0.75	0.86
14	A	1072	968	0.55	7.54	0.45	0.62
15	A	905	817	1.28	3.07	0.22	0.35
16	A	834	753	1.29	13.68	0.14	0.25
17	A	350	316	0.07	0.61	0.06	0.11
18	A	280	253	0.04	0.07	0.41	0.58
19	A	115	104	0.00	0.06	0.75	0.86
20	B	3262	2944	80.69	3.55	0.75	0.86
21	B	3251	2934	85.69	3.12	0.75	0.86
22	B	3226	2912	12.83	40.98	0.75	0.86
23	B	3194	2883	26.83	4.88	0.75	0.86
24	B	3190	2879	17.84	34.97	0.75	0.86
25	B	1678	1515	12.50	17.24	0.75	0.86
26	B	1673	1510	9.51	2.29	0.75	0.86
27	B	1657	1496	0.73	40.81	0.75	0.86
28	B	1569	1416	6.17	3.84	0.75	0.86
29	B	1525	1377	1.81	0.82	0.75	0.86
30	B	1425	1287	0.16	6.09	0.75	0.86
31	B	1270	1146	3.65	2.42	0.75	0.86
32	B	1087	981	4.59	0.18	0.75	0.86
33	B	997	900	2.62	10.23	0.75	0.86
34	B	828	747	5.84	0.59	0.75	0.86
35	B	468	423	0.65	0.29	0.75	0.86
36	B	227	205	0.03	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 31111.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 28080.9 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/3-21G*

A	B	C
0.77864	0.12064	0.11314

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

Geometric Data calculated at HF/3-21G*

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/3-21G*

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: HF/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)