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

	hartrees
Energy at 0K	-158.484932
Energy at 298.15K	-158.495497
HF Energy	-158.484932
Nuclear repulsion energy	130.241766

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3101	2993	0.00
2	A_g	3028	2922	0.00
3	A_g	3010	2904	0.00
4	A_g	1518	1465	0.00
5	A_g	1496	1444	0.00
6	A_g	1415	1366	0.00
7	A_g	1393	1345	0.00
8	A_g	1169	1128	0.00
9	A_g	1066	1029	0.00
10	A_g	839	809	0.00
11	A_g	412	398	0.00
12	A_u	3098	2990	122.28
13	A_u	3057	2950	24.54
14	A_u	1513	1460	9.26
15	A_u	1292	1247	0.18
16	A_u	954	921	0.91
17	A_u	727	702	3.21
18	A_u	217	209	0.00
19	A_u	124	120	0.01
20	B_g	3094	2986	0.00
21	B_g	3033	2927	0.00
22	B_g	1511	1458	0.00
23	B_g	1335	1289	0.00
24	B_g	1214	1171	0.00
25	B_g	801	773	0.00
26	B_g	257	248	0.00
27	B_u	3102	2994	86.49
28	B_u	3027	2921	83.74
29	B_u	3018	2912	51.15
30	B_u	1524	1471	2.86
31	B_u	1503	1450	0.94
32	B_u	1417	1368	1.17
33	B_u	1320	1274	8.16
34	B_u	1018	982	0.03
35	B_u	973	939	4.85
36	B_u	244	236	0.04

Unscaled Zero Point Vibrational Energy (zpe) 28909.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 27897.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.77946	0.12039	0.11303

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.640	0.000
C2	-0.423	-0.640	0.000
C3	-0.423	1.919	0.000
C4	0.423	-1.919	0.000
H5	1.084	0.636	0.877
H6	1.084	0.636	-0.877
H7	-1.084	-0.636	0.877
H8	-1.084	-0.636	-0.877
H9	0.205	2.816	0.000
H10	-0.205	-2.816	0.000
H11	-1.069	1.963	-0.884
H12	-1.069	1.963	0.884
H13	1.069	-1.963	-0.884
H14	1.069	-1.963	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5344	1.5326	2.5591	1.0985	1.0985	2.1606	2.1606	2.1869	3.5131	2.1807	2.1807	2.8242	2.8242
C2	1.5344		2.5591	1.5326	2.1606	2.1606	1.0985	1.0985	3.5131	2.1869	2.8242	2.8242	2.1807	2.1807
C3	1.5326	2.5591		3.9295	2.1642	2.1642	2.7811	2.7811	1.0950	4.7401	1.0961	1.0961	4.2513	4.2513
C4	2.5591	1.5326	3.9295		2.7811	2.7811	2.1642	2.1642	4.7401	1.0950	4.2513	4.2513	1.0961	1.0961
H5	1.0985	2.1606	2.1642	2.7811		1.7547	2.5132	3.0651	2.5092	3.7880	3.0817	2.5287	3.1397	2.5991
H6	1.0985	2.1606	2.1642	2.7811	1.7547		3.0651	2.5132	2.5092	3.7880	2.5287	3.0817	2.5991	3.1397
H7	2.1606	1.0985	2.7811	2.1642	2.5132	3.0651		1.7547	3.7880	2.5092	3.1397	2.5991	3.0817	2.5287
H8	2.1606	1.0985	2.7811	2.1642	3.0651	2.5132	1.7547		3.7880	2.5092	2.5991	3.1397	2.5287	3.0817
H9	2.1869	3.5131	1.0950	4.7401	2.5092	2.5092	3.7880	3.7880		5.6475	1.7697	1.7697	4.9366	4.9366
H10	3.5131	2.1869	4.7401	1.0950	3.7880	3.7880	2.5092	2.5092	5.6475		4.9366	4.9366	1.7697	1.7697
H11	2.1807	2.8242	1.0961	4.2513	3.0817	2.5287	3.1397	2.5991	1.7697	4.9366		1.7683	4.4702	4.8072
H12	2.1807	2.8242	1.0961	4.2513	2.5287	3.0817	2.5991	3.1397	1.7697	4.9366	1.7683		4.8072	4.4702
H13	2.8242	2.1807	4.2513	1.0961	3.1397	2.5991	3.0817	2.5287	4.9366	1.7697	4.4702	4.8072		1.7683
H14	2.8242	2.1807	4.2513	1.0961	2.5991	3.1397	2.5287	3.0817	4.9366	1.7697	4.8072	4.4702	1.7683

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.105	C1	C2	H7	109.165
C1	C2	H8	109.165	C1	C3	H9	111.586
C1	C3	H11	111.026	C1	C3	H12	111.026
C2	C1	C3	113.105	C2	C1	H5	109.165
C2	C1	H6	109.165	C2	C4	H10	111.586
C2	C4	H13	111.026	C2	C4	H14	111.026
C3	C1	H5	109.576	C3	C1	H6	109.576
C4	C2	H7	109.576	C4	C2	H8	109.576
H5	C1	H6	106.004	H7	C2	H8	106.004
H9	C3	H11	107.745	H9	C3	H12	107.745
H10	C4	H13	107.745	H10	C4	H14	107.745
H11	C3	H12	107.535	H13	C4	H14	107.535

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	C	-0.433
4	C	-0.433
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.116
9	H	0.131
10	H	0.132
11	H	0.132
12	H	0.131
13	H	0.132
14	H	0.132

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

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

	x	y	z
x	6.469	0.214	0.000
y	0.214	7.803	0.000
z	0.000	0.000	6.229

<r²> (average value of r²) Å²

<r²>	119.220
(<r²>)^1/2	10.919

Conformer 2 (Gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-158.483635
Energy at 298.15K	-158.494241
HF Energy	-158.483635
Nuclear repulsion energy	131.986116

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2999	43.84
2	A	3095	2987	2.40
3	A	3047	2941	28.50
4	A	3030	2923	29.44
5	A	3012	2906	21.23
6	A	1524	1470	1.34
7	A	1517	1464	2.12
8	A	1496	1444	0.05
9	A	1418	1368	0.89
10	A	1375	1327	1.30
11	A	1312	1266	0.08
12	A	1197	1155	0.07
13	A	1085	1047	0.08
14	A	984	949	0.17
15	A	830	801	0.01
16	A	787	759	1.36
17	A	311	300	0.04
18	A	257	248	0.00
19	A	108	104	0.00
20	B	3103	2994	57.50
21	B	3097	2989	93.18
22	B	3052	2945	33.86
23	B	3028	2922	27.09
24	B	3011	2905	31.12
25	B	1518	1465	4.60
26	B	1510	1457	6.02
27	B	1493	1440	0.12
28	B	1416	1367	4.18
29	B	1369	1321	7.37
30	B	1291	1246	0.75
31	B	1154	1113	2.08
32	B	965	931	1.31
33	B	960	926	1.79
34	B	738	712	3.41
35	B	417	402	0.38
36	B	210	203	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28910.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 27898.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.44291	0.15664	0.13400

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.727	0.625
C2	-0.251	-0.727	0.625
C3	-0.251	1.564	-0.559
C4	0.251	-1.564	-0.559
H5	-0.062	1.208	1.560
H6	1.349	0.728	0.631
H7	0.062	-1.208	1.560
H8	-1.349	-0.728	0.631
H9	0.096	2.599	-0.481
H10	-0.096	-2.599	-0.481
H11	0.105	1.168	-1.516
H12	-1.347	1.579	-0.592
H13	-0.105	-1.168	-1.516
H14	1.347	-1.579	-0.592

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5377	1.5343	2.5783	1.0972	1.0983	2.1572	2.1622	2.1806	3.5225	2.1908	2.1817	2.8809	2.8285
C2	1.5377		2.5783	1.5343	2.1572	2.1622	1.0972	1.0983	3.5225	2.1806	2.8809	2.8285	2.1908	2.1817
C3	1.5343	2.5783		3.1670	2.1571	2.1623	3.5029	2.8057	1.0951	4.1665	1.0950	1.0963	2.8976	3.5257
C4	2.5783	1.5343	3.1670		3.5029	2.8057	2.1571	2.1623	4.1665	1.0951	2.8976	3.5257	1.0950	1.0963
H5	1.0972	2.1572	2.1571	3.5029		1.7564	2.4192	2.5032	2.4756	4.3204	3.0809	2.5337	3.8869	3.7928
H6	1.0983	2.1622	2.1623	2.8057	1.7564		2.5032	3.0656	2.5126	3.7939	2.5202	3.0804	3.2121	2.6112
H7	2.1572	1.0972	3.5029	2.1571	2.4192	2.5032		1.7564	4.3204	2.4756	3.8869	3.7928	3.0809	2.5337
H8	2.1622	1.0983	2.8057	2.1623	2.5032	3.0656	1.7564		3.7939	2.5126	3.2121	2.6112	2.5202	3.0804
H9	2.1806	3.5225	1.0951	4.1665	2.4756	2.5126	4.3204	3.7939		5.2023	1.7664	1.7699	3.9118	4.3634
H10	3.5225	2.1806	4.1665	1.0951	4.3204	3.7939	2.4756	2.5126	5.2023		3.9118	4.3634	1.7664	1.7699
H11	2.1908	2.8809	1.0950	2.8976	3.0809	2.5202	3.8869	3.2121	1.7664	3.9118		1.7694	2.3449	3.1529
H12	2.1817	2.8285	1.0963	3.5257	2.5337	3.0804	3.7928	2.6112	1.7699	4.3634	1.7694		3.1529	4.1509
H13	2.8809	2.1908	2.8976	1.0950	3.8869	3.2121	3.0809	2.5202	3.9118	1.7664	2.3449	3.1529		1.7694
H14	2.8285	2.1817	3.5257	1.0963	3.7928	2.6112	2.5337	3.0804	4.3634	1.7699	3.1529	4.1509	1.7694

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.131	C1	C2	H7	108.758
C1	C2	H8	109.081	C1	C3	H9	110.959
C1	C3	H11	111.774	C1	C3	H12	110.971
C2	C1	C3	114.131	C2	C1	H5	108.758
C2	C1	H6	109.081	C2	C4	H10	110.959
C2	C4	H13	111.774	C2	C4	H14	110.971
C3	C1	H5	108.985	C3	C1	H6	109.328
C4	C2	H7	108.985	C4	C2	H8	109.328
H5	C1	H6	106.262	H7	C2	H8	106.262
H9	C3	H11	107.519	H9	C3	H12	107.736
H10	C4	H13	107.519	H10	C4	H14	107.736
H11	C3	H12	107.699	H13	C4	H14	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: TPSSh/6-31G(2df,p)

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

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)