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/CEP-121G*

	hartrees
Energy at 0K	-27.787147
Energy at 298.15K	-27.797979
HF Energy	-27.787147
Nuclear repulsion energy	77.107994

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/CEP-121G*

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	3238	2925	0.00	168.89	0.65	0.79
2	A_g	3178	2871	0.00	439.86	0.03	0.05
3	A_g	3162	2856	0.00	28.94	0.75	0.86
4	A_g	1636	1478	0.00	3.93	0.72	0.83
5	A_g	1620	1463	0.00	39.38	0.70	0.82
6	A_g	1554	1404	0.00	1.65	0.21	0.35
7	A_g	1527	1379	0.00	1.32	0.46	0.63
8	A_g	1258	1136	0.00	4.72	0.27	0.43
9	A_g	1127	1018	0.00	17.18	0.58	0.74
10	A_g	893	807	0.00	15.85	0.27	0.43
11	A_g	446	403	0.00	3.78	0.15	0.26
12	A_u	3243	2930	244.47	0.00	0.62	0.76
13	A_u	3205	2895	14.60	0.00	0.39	0.56
14	A_u	1629	1472	11.04	0.00	0.74	0.85
15	A_u	1394	1259	0.71	0.00	0.00	0.00
16	A_u	1025	926	0.22	0.00	0.65	0.79
17	A_u	778	703	1.19	0.00	0.00	0.00
18	A_u	237	214	0.00	0.00	0.00	0.00
19	A_u	123	111	0.02	0.00	0.00	0.00
20	B_g	3234	2922	0.00	79.32	0.75	0.86
21	B_g	3185	2878	0.00	197.13	0.75	0.86
22	B_g	1628	1471	0.00	22.80	0.75	0.86
23	B_g	1438	1299	0.00	18.93	0.75	0.86
24	B_g	1311	1184	0.00	0.47	0.75	0.86
25	B_g	864	780	0.00	0.47	0.75	0.86
26	B_g	272	245	0.00	0.03	0.75	0.86
27	B_u	3239	2926	164.39	0.00	0.75	0.86
28	B_u	3170	2864	37.67	0.00	0.75	0.86
29	B_u	3169	2863	154.69	0.00	0.75	0.86
30	B_u	1642	1483	4.48	0.00	0.75	0.86
31	B_u	1622	1465	1.65	0.00	0.75	0.86
32	B_u	1547	1398	1.78	0.00	0.00	0.00
33	B_u	1432	1294	6.23	0.00	0.75	0.86
34	B_u	1085	980	0.04	0.00	0.00	0.00
35	B_u	1040	940	2.68	0.00	0.00	0.00
36	B_u	274	247	0.01	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30710.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 27743.8 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/CEP-121G*

A	B	C
0.78422	0.11996	0.11264

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.641	0.000
C2	0.424	-0.641	0.000
C3	0.424	1.922	0.000
C4	-0.424	-1.922	0.000
H5	-1.078	0.640	0.872
H6	-1.078	0.640	-0.872
H7	1.078	-0.640	0.872
H8	1.078	-0.640	-0.872
H9	-0.204	2.810	0.000
H10	1.065	1.969	0.879
H11	1.065	1.969	-0.879
H12	0.204	-2.810	0.000
H13	-1.065	-1.969	0.879
H14	-1.065	-1.969	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5368	1.5361	2.5627	1.0901	1.0901	2.1580	2.1580	2.1801	2.1800	2.1800	3.5075	2.8276	2.8276
C2	1.5368		2.5627	1.5361	2.1580	2.1580	1.0901	1.0901	3.5075	2.8276	2.8276	2.1801	2.1800	2.1800
C3	1.5361	2.5627		3.9361	2.1583	2.1583	2.7844	2.7844	1.0878	1.0885	1.0885	4.7368	4.2577	4.2577
C4	2.5627	1.5361	3.9361		2.7844	2.7844	2.1583	2.1583	4.7368	4.2577	4.2577	1.0878	1.0885	1.0885
H5	1.0901	2.1580	2.1583	2.7844		1.7449	2.5068	3.0543	2.4962	2.5209	3.0694	3.7826	2.6095	3.1427
H6	1.0901	2.1580	2.1583	2.7844	1.7449		3.0543	2.5068	2.4962	3.0694	2.5209	3.7826	3.1427	2.6095
H7	2.1580	1.0901	2.7844	2.1583	2.5068	3.0543		1.7449	3.7826	2.6095	3.1427	2.4962	2.5209	3.0694
H8	2.1580	1.0901	2.7844	2.1583	3.0543	2.5068	1.7449		3.7826	3.1427	2.6095	2.4962	3.0694	2.5209
H9	2.1801	3.5075	1.0878	4.7368	2.4962	2.4962	3.7826	3.7826		1.7575	1.7575	5.6346	4.9348	4.9348
H10	2.1800	2.8276	1.0885	4.2577	2.5209	3.0694	2.6095	3.1427	1.7575		1.7575	4.9348	4.4771	4.8097
H11	2.1800	2.8276	1.0885	4.2577	3.0694	2.5209	3.1427	2.6095	1.7575	1.7575		4.9348	4.8097	4.4771
H12	3.5075	2.1801	4.7368	1.0878	3.7826	3.7826	2.4962	2.4962	5.6346	4.9348	4.9348		1.7575	1.7575
H13	2.8276	2.1800	4.2577	1.0885	2.6095	3.1427	2.5209	3.0694	4.9348	4.4771	4.8097	1.7575		1.7575
H14	2.8276	2.1800	4.2577	1.0885	3.1427	2.6095	3.0694	2.5209	4.9348	4.8097	4.4771	1.7575	1.7575

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.017	C1	C2	H7	109.287
C1	C2	H8	109.287	C1	C3	H9	111.220
C1	C3	H11	111.171	C1	C3	H12	30.844
C2	C1	C3	113.017	C2	C1	H5	109.287
C2	C1	H6	109.287	C2	C4	H10	17.248
C2	C4	H13	111.171	C2	C4	H14	111.171
C3	C1	H5	109.356	C3	C1	H6	109.356
C4	C2	H7	109.356	C4	C2	H8	109.356
H5	C1	H6	106.319	H7	C2	H8	106.319
H9	C3	H11	107.719	H9	C3	H12	142.064
H10	C4	H13	94.527	H10	C4	H14	114.341
H11	C3	H12	94.059	H13	C4	H14	107.668

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.242
3	C	-0.497
4	C	-0.497
5	H	0.136
6	H	0.136
7	H	0.136
8	H	0.136
9	H	0.168
10	H	0.150
11	H	0.150
12	H	0.168
13	H	0.150
14	H	0.150

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	-28.926	-0.492	0.000
y	-0.492	-29.425	0.000
z	0.000	0.000	-28.022

Traceless
	x	y	z
x	-0.203	-0.492	0.000
y	-0.492	-0.951	0.000
z	0.000	0.000	1.153

Polar
3z²-r²	2.307
x²-y²	0.499
xy	-0.492
xz	0.000
yz	0.000

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

	x	y	z
x	6.565	0.165	0.000
y	0.165	7.564	0.000
z	0.000	0.000	6.395

<r²> (average value of r²) Å²

<r²>	102.028
(<r²>)^1/2	10.101

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-27.785609
Energy at 298.15K
Nuclear repulsion energy	78.066744

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/CEP-121G*

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	3254	2940	82.80	60.38	0.75	0.86
2	A	3235	2922	0.13	147.07	0.61	0.76
3	A	3200	2891	47.23	192.69	0.29	0.45
4	A	3179	2872	9.65	387.82	0.08	0.14
5	A	3167	2861	60.41	45.06	0.68	0.81
6	A	1643	1484	0.03	2.48	0.72	0.84
7	A	1638	1480	3.95	5.50	0.70	0.83
8	A	1620	1463	0.40	20.88	0.71	0.83
9	A	1550	1400	1.45	2.45	0.47	0.64
10	A	1512	1366	0.52	1.86	0.52	0.68
11	A	1419	1282	0.22	12.71	0.71	0.83
12	A	1296	1171	0.26	0.52	0.10	0.18
13	A	1149	1038	0.10	8.11	0.56	0.72
14	A	1068	965	0.20	3.37	0.14	0.25
15	A	884	799	0.06	9.38	0.17	0.29
16	A	840	759	0.64	7.02	0.11	0.20
17	A	338	305	0.00	0.64	0.04	0.07
18	A	278	252	0.01	0.15	0.12	0.21
19	A	117	105	0.00	0.07	0.71	0.83
20	B	3244	2930	136.40	8.02	0.75	0.86
21	B	3237	2925	165.69	0.58	0.75	0.86
22	B	3202	2893	38.37	57.29	0.75	0.86
23	B	3172	2866	41.20	3.92	0.75	0.86
24	B	3163	2857	37.96	31.93	0.75	0.86
25	B	1637	1479	8.49	3.43	0.75	0.86
26	B	1629	1471	4.93	1.98	0.75	0.86
27	B	1617	1461	0.51	28.70	0.75	0.86
28	B	1554	1404	4.51	0.85	0.75	0.86
29	B	1487	1344	5.94	0.59	0.75	0.86
30	B	1391	1257	0.73	3.69	0.75	0.86
31	B	1247	1126	1.34	2.15	0.75	0.86
32	B	1037	937	0.30	0.35	0.75	0.86
33	B	1019	920	1.36	9.95	0.75	0.86
34	B	799	722	1.60	0.22	0.75	0.86
35	B	457	413	0.04	0.21	0.75	0.86
36	B	225	203	0.02	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30751.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 27780.8 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/CEP-121G*

A	B	C
0.78422	0.11996	0.11264

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

Geometric Data calculated at HF/CEP-121G*

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/CEP-121G*

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/CEP-121G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)