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/daug-cc-pVTZ

	hartrees
Energy at 0K	-157.356822
Energy at 298.15K	-157.367687
HF Energy	-157.356822
Nuclear repulsion energy	131.089685

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	2902	0.00
2	A_g	3152	2851	0.00
3	A_g	3135	2836	0.00
4	A_g	1620	1466	0.00
5	A_g	1606	1452	0.00
6	A_g	1538	1391	0.00
7	A_g	1523	1378	0.00
8	A_g	1262	1141	0.00
9	A_g	1127	1019	0.00
10	A_g	894	809	0.00
11	A_g	451	408	0.00
12	A_u	3210	2903	179.65
13	A_u	3169	2867	13.46
14	A_u	1614	1460	12.02
15	A_u	1395	1262	0.24
16	A_u	1031	933	0.44
17	A_u	785	710	2.21
18	A_u	239	216	0.00
19	A_u	126	114	0.01
20	B_g	3202	2896	0.00
21	B_g	3148	2847	0.00
22	B_g	1613	1459	0.00
23	B_g	1438	1301	0.00
24	B_g	1313	1188	0.00
25	B_g	869	786	0.00
26	B_g	276	250	0.00
27	B_u	3209	2903	123.15
28	B_u	3149	2848	91.55
29	B_u	3141	2842	59.76
30	B_u	1628	1473	6.48
31	B_u	1607	1454	1.95
32	B_u	1536	1390	3.23
33	B_u	1437	1300	4.12
34	B_u	1085	982	0.41
35	B_u	1044	945	2.99
36	B_u	277	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 30527.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 27615.4 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 HF/daug-cc-pVTZ

A	B	C
0.79361	0.12145	0.11408

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.637	0.000
C2	-0.420	-0.637	0.000
C3	-0.420	1.910	0.000
C4	0.420	-1.910	0.000
H5	1.072	0.635	0.869
H6	1.072	0.635	-0.869
H7	-1.072	-0.635	0.869
H8	-1.072	-0.635	-0.869
H9	0.207	2.794	0.000
H10	-0.207	-2.794	0.000
H11	-1.058	1.957	-0.876
H12	-1.058	1.957	0.876
H13	1.058	-1.957	-0.876
H14	1.058	-1.957	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5258	1.5247	2.5468	1.0867	1.0867	2.1447	2.1447	2.1676	3.4879	2.1668	2.1668	2.8116	2.8116
C2	1.5258		2.5468	1.5247	2.1447	2.1447	1.0867	1.0867	3.4879	2.1676	2.8116	2.8116	2.1668	2.1668
C3	1.5247	2.5468		3.9106	2.1462	2.1462	2.7671	2.7671	1.0839	4.7087	1.0850	1.0850	4.2315	4.2315
C4	2.5468	1.5247	3.9106		2.7671	2.7671	2.1462	2.1462	4.7087	1.0839	4.2315	4.2315	1.0850	1.0850
H5	1.0867	2.1447	2.1462	2.7671		1.7382	2.4924	3.0386	2.4831	3.7617	3.0549	2.5076	3.1248	2.5923
H6	1.0867	2.1447	2.1462	2.7671	1.7382		3.0386	2.4924	2.4831	3.7617	2.5076	3.0549	2.5923	3.1248
H7	2.1447	1.0867	2.7671	2.1462	2.4924	3.0386		1.7382	3.7617	2.4831	3.1248	2.5923	3.0549	2.5076
H8	2.1447	1.0867	2.7671	2.1462	3.0386	2.4924	1.7382		3.7617	2.4831	2.5923	3.1248	2.5076	3.0549
H9	2.1676	3.4879	1.0839	4.7087	2.4831	2.4831	3.7617	3.7617		5.6036	1.7517	1.7517	4.9059	4.9059
H10	3.4879	2.1676	4.7087	1.0839	3.7617	3.7617	2.4831	2.4831	5.6036		4.9059	4.9059	1.7517	1.7517
H11	2.1668	2.8116	1.0850	4.2315	3.0549	2.5076	3.1248	2.5923	1.7517	4.9059		1.7516	4.4502	4.7825
H12	2.1668	2.8116	1.0850	4.2315	2.5076	3.0549	2.5923	3.1248	1.7517	4.9059	1.7516		4.7825	4.4502
H13	2.8116	2.1668	4.2315	1.0850	3.1248	2.5923	3.0549	2.5076	4.9059	1.7517	4.4502	4.7825		1.7516
H14	2.8116	2.1668	4.2315	1.0850	2.5923	3.1248	2.5076	3.0549	4.9059	1.7517	4.7825	4.4502	1.7516

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.201	C1	C2	H7	109.198
C1	C2	H8	109.198	C1	C3	H9	111.268
C1	C3	H11	111.143	C1	C3	H12	111.143
C2	C1	C3	113.201	C2	C1	H5	109.198
C2	C1	H6	109.198	C2	C4	H10	111.268
C2	C4	H13	111.143	C2	C4	H14	111.143
C3	C1	H5	109.398	C3	C1	H6	109.398
C4	C2	H7	109.398	C4	C2	H8	109.398
H5	C1	H6	106.211	H7	C2	H8	106.211
H9	C3	H11	107.734	H9	C3	H12	107.734
H10	C4	H13	107.734	H10	C4	H14	107.734
H11	C3	H12	107.645	H13	C4	H14	107.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.554
2	C	-0.554
3	C	-1.187
4	C	-1.187
5	H	0.309
6	H	0.309
7	H	0.309
8	H	0.309
9	H	0.369
10	H	0.369
11	H	0.377
12	H	0.377
13	H	0.377
14	H	0.377

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	-28.851	0.465	0.000
y	0.465	-29.394	0.000
z	0.000	0.000	-28.000

Traceless
	x	y	z
x	-0.155	0.465	0.000
y	0.465	-0.969	0.000
z	0.000	0.000	1.123

Polar
3z²-r²	2.246
x²-y²	0.543
xy	0.465
xz	0.000
yz	0.000

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

	x	y	z
x	7.076	-0.283	0.000
y	-0.283	8.357	0.000
z	0.000	0.000	6.684

<r²> (average value of r²) Å²

<r²>	118.625
(<r²>)^1/2	10.892

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-157.355175
Energy at 298.15K	-157.366091
HF Energy	-157.355175
Nuclear repulsion energy	132.732787

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	2916	65.66
2	A	3204	2899	0.33
3	A	3170	2867	33.13
4	A	3153	2853	34.26
5	A	3139	2839	20.61
6	A	1627	1472	0.05
7	A	1623	1468	4.94
8	A	1605	1452	0.33
9	A	1536	1390	2.37
10	A	1505	1361	0.23
11	A	1419	1284	0.34
12	A	1298	1174	0.19
13	A	1150	1041	0.11
14	A	1069	967	0.34
15	A	887	802	0.15
16	A	842	762	0.86
17	A	344	311	0.01
18	A	276	250	0.02
19	A	117	106	0.00
20	B	3213	2906	88.69
21	B	3207	2901	132.02
22	B	3169	2866	38.66
23	B	3151	2850	28.06
24	B	3138	2838	29.91
25	B	1622	1467	9.86
26	B	1613	1460	5.28
27	B	1603	1450	0.62
28	B	1541	1394	5.34
29	B	1490	1348	3.26
30	B	1393	1260	0.34
31	B	1250	1130	1.77
32	B	1043	943	0.80
33	B	1019	922	1.48
34	B	804	728	2.29
35	B	462	417	0.14
36	B	228	206	0.02

Unscaled Zero Point Vibrational Energy (zpe) 30564.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 27649.0 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/daug-cc-pVTZ

A	B	C
0.45118	0.15706	0.13463

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.722	0.615
C2	-0.251	-0.722	0.615
C3	-0.251	1.569	-0.551
C4	0.251	-1.569	-0.551
H5	-0.054	1.193	1.545
H6	1.338	0.722	0.618
H7	0.054	-1.193	1.545
H8	-1.338	-0.722	0.618
H9	0.089	2.594	-0.457
H10	-0.089	-2.594	-0.457
H11	0.102	1.196	-1.505
H12	-1.336	1.584	-0.583
H13	-0.102	-1.196	-1.505
H14	1.336	-1.584	-0.583

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5296	1.5266	2.5716	1.0857	1.0869	2.1382	2.1477	2.1633	3.5022	2.1773	2.1671	2.8807	2.8162
C2	1.5296		2.5716	1.5266	2.1382	2.1477	1.0857	1.0869	3.5022	2.1633	2.8807	2.8162	2.1773	2.1671
C3	1.5266	2.5716		3.1786	2.1386	2.1474	3.4811	2.7931	1.0840	4.1676	1.0832	1.0853	2.9286	3.5302
C4	2.5716	1.5266	3.1786		3.4811	2.7931	2.1386	2.1474	4.1676	1.0840	2.9286	3.5302	1.0832	1.0853
H5	1.0857	2.1382	2.1386	3.4811		1.7373	2.3889	2.4849	2.4477	4.2841	3.0535	2.5142	3.8741	3.7645
H6	1.0869	2.1477	2.1474	2.7931	1.7373		2.4849	3.0411	2.4940	3.7675	2.5019	3.0554	3.2034	2.6004
H7	2.1382	1.0857	3.4811	2.1386	2.3889	2.4849		1.7373	4.2841	2.4477	3.8741	3.7645	3.0535	2.5142
H8	2.1477	1.0869	2.7931	2.1474	2.4849	3.0411	1.7373		3.7675	2.4940	3.2034	2.6004	2.5019	3.0554
H9	2.1633	3.5022	1.0840	4.1676	2.4477	2.4940	4.2841	3.7675		5.1912	1.7472	1.7515	3.9365	4.3618
H10	3.5022	2.1633	4.1676	1.0840	4.2841	3.7675	2.4477	2.4940	5.1912		3.9365	4.3618	1.7472	1.7515
H11	2.1773	2.8807	1.0832	2.9286	3.0535	2.5019	3.8741	3.2034	1.7472	3.9365		1.7518	2.4001	3.1777
H12	2.1671	2.8162	1.0853	3.5302	2.5142	3.0554	3.7645	2.6004	1.7515	4.3618	1.7518		3.1777	4.1441
H13	2.8807	2.1773	2.9286	1.0832	3.8741	3.2034	3.0535	2.5019	3.9365	1.7472	2.4001	3.1777		1.7518
H14	2.8162	2.1671	3.5302	1.0853	3.7645	2.6004	2.5142	3.0554	4.3618	1.7515	3.1777	4.1441	1.7518

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.581	C1	C2	H7	108.496
C1	C2	H8	109.164	C1	C3	H9	110.783
C1	C3	H11	111.959	C1	C3	H12	111.004
C2	C1	C3	114.581	C2	C1	H5	108.496
C2	C1	H6	109.164	C2	C4	H10	110.783
C2	C4	H13	111.959	C2	C4	H14	111.004
C3	C1	H5	108.726	C3	C1	H6	109.347
C4	C2	H7	108.726	C4	C2	H8	109.347
H5	C1	H6	106.191	H7	C2	H8	106.191
H9	C3	H11	107.449	H9	C3	H12	107.688
H10	C4	H13	107.449	H10	C4	H14	107.688
H11	C3	H12	107.770	H13	C4	H14	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.325
2	C	-0.325
3	C	-1.459
4	C	-1.459
5	H	0.343
6	H	0.389
7	H	0.343
8	H	0.389
9	H	0.230
10	H	0.230
11	H	0.431
12	H	0.392
13	H	0.431
14	H	0.392

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	0.097	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.331	0.090	0.000
y	0.090	-28.940	0.000
z	0.000	0.000	-28.789

Traceless
	x	y	z
x	0.533	0.090	0.000
y	0.090	-0.379	0.000
z	0.000	0.000	-0.154

Polar
3z²-r²	-0.307
x²-y²	0.608
xy	0.090
xz	0.000
yz	0.000

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

	x	y	z
x	6.804	-0.084	0.000
y	-0.084	7.962	0.000
z	0.000	0.000	7.160

<r²> (average value of r²) Å²

<r²>	107.020
(<r²>)^1/2	10.345

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)