CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.920317
Energy at 298.15K	-616.927395
HF Energy	-616.920317
Nuclear repulsion energy	205.156287

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3049	6.82
2	A'	3105	3004	15.26
3	A'	3091	2990	16.45
4	A'	3056	2957	16.54
5	A'	3016	2918	29.60
6	A'	1743	1686	0.81
7	A'	1493	1445	13.09
8	A'	1474	1426	2.36
9	A'	1416	1370	2.23
10	A'	1339	1295	2.09
11	A'	1329	1286	26.31
12	A'	1294	1252	10.55
13	A'	1120	1084	0.34
14	A'	1044	1010	12.58
15	A'	911	881	10.70
16	A'	699	677	19.43
17	A'	580	561	6.94
18	A'	334	324	1.37
19	A'	169	164	0.78
20	A"	3094	2994	2.84
21	A"	3056	2957	16.36
22	A"	1480	1432	6.68
23	A"	1197	1158	2.28
24	A"	1076	1041	1.08
25	A"	993	961	35.55
26	A"	951	920	0.24
27	A"	739	715	0.59
28	A"	241	233	4.27
29	A"	206	199	2.15
30	A"	114	111	1.02

Unscaled Zero Point Vibrational Energy (zpe) 21756.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 21049.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.35130	0.05978	0.05207

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.297	0.000
C2	0.000	1.016	0.000
C3	1.219	0.494	0.000
C4	2.487	1.287	0.000
Cl5	-1.192	-1.509	0.000
H6	-1.897	0.554	0.881
H7	-1.897	0.554	-0.881
H8	-0.117	2.098	0.000
H9	1.321	-0.586	0.000
H10	2.295	2.360	0.000
H11	3.096	1.050	0.876
H12	3.096	1.050	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4943	2.5367	3.9243	1.8097	1.0890	1.0890	2.1597	2.7759	4.1539	4.5550	4.5550
C2	1.4943		1.3261	2.5019	2.7919	2.1419	2.1419	1.0882	2.0764	2.6599	3.2177	3.2177
C3	2.5367	1.3261		1.4962	3.1341	3.2387	3.2387	2.0878	1.0842	2.1549	2.1448	2.1448
C4	3.9243	2.5019	1.4962		4.6213	4.5315	4.5315	2.7276	2.2064	1.0900	1.0929	1.0929
Cl5	1.8097	2.7919	3.1341	4.6213		2.3511	2.3511	3.7631	2.6778	5.2088	5.0698	5.0698
H6	1.0890	2.1419	3.2387	4.5315	2.3511		1.7611	2.5149	3.5263	4.6489	5.0177	5.3162
H7	1.0890	2.1419	3.2387	4.5315	2.3511	1.7611		2.5149	3.5263	4.6489	5.3162	5.0177
H8	2.1597	1.0882	2.0878	2.7276	3.7631	2.5149	2.5149		3.0449	2.4267	3.4916	3.4916
H9	2.7759	2.0764	1.0842	2.2064	2.6778	3.5263	3.5263	3.0449		3.1030	2.5674	2.5674
H10	4.1539	2.6599	2.1549	1.0900	5.2088	4.6489	4.6489	2.4267	3.1030		1.7682	1.7682
H11	4.5550	3.2177	2.1448	1.0929	5.0698	5.0177	5.3162	3.4916	2.5674	1.7682		1.7518
H12	4.5550	3.2177	2.1448	1.0929	5.0698	5.3162	5.0177	3.4916	2.5674	1.7682	1.7518

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.061	C1	C2	H8	112.550
C2	C1	Cl5	115.011	C2	C1	H6	111.043
C2	C1	H7	111.043	C2	C3	C4	124.756
C2	C3	H9	118.623	C3	C2	H8	119.389
C3	C4	H10	111.901	C3	C4	H11	110.905
C3	C4	H12	110.905	C4	C3	H9	116.622
Cl5	C1	H6	105.702	Cl5	C1	H7	105.702
H6	C1	H7	107.913	H10	C4	H11	108.196
H10	C4	H12	108.196	H11	C4	H12	106.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.331
3	C	-0.143
4	C	-0.660
5	Cl	-0.291
6	H	0.193
7	H	0.193
8	H	0.172
9	H	0.306
10	H	0.215
11	H	0.209
12	H	0.209

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.354	1.982	0.000	2.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.228	-2.630	0.000
y	-2.630	-39.200	0.000
z	0.000	0.000	-39.820

Traceless
	x	y	z
x	3.282	-2.630	0.000
y	-2.630	-1.176	0.000
z	0.000	0.000	-2.106

Polar
3z²-r²	-4.213
x²-y²	2.972
xy	-2.630
xz	0.000
yz	0.000

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

	x	y	z
x	12.003	0.803	0.000
y	0.803	10.277	0.000
z	0.000	0.000	7.510

<r²> (average value of r²) Å²

<r²>	210.926
(<r²>)^1/2	14.523

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.923017
Energy at 298.15K	-616.930060
HF Energy	-616.923017
Nuclear repulsion energy	200.870504

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3046	14.35
2	A	3133	3031	3.52
3	A	3119	3018	19.83
4	A	3095	2995	6.36
5	A	3082	2982	12.69
6	A	3057	2958	14.44
7	A	3017	2919	24.62
8	A	1726	1669	15.26
9	A	1491	1443	15.62
10	A	1485	1436	3.00
11	A	1479	1431	7.56
12	A	1416	1370	2.13
13	A	1347	1303	2.20
14	A	1336	1293	0.40
15	A	1271	1230	40.87
16	A	1201	1162	3.76
17	A	1119	1082	0.70
18	A	1090	1055	2.09
19	A	1074	1039	1.31
20	A	1000	968	37.71
21	A	955	924	9.84
22	A	891	862	3.40
23	A	806	780	9.29
24	A	656	635	71.09
25	A	495	479	1.38
26	A	349	337	5.70
27	A	279	270	2.10
28	A	212	205	1.19
29	A	158	153	2.56
30	A	91	88	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21787.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 21079.8 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.48410	0.04892	0.04712

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	0.841	0.090
C2	0.525	0.203	0.451
C3	1.598	0.219	-0.335
C4	2.921	-0.389	-0.001
Cl5	-2.103	-0.406	-0.093
H6	-1.129	1.513	0.862
H7	-0.715	1.365	-0.859
H8	0.564	-0.292	1.415
H9	1.525	0.710	-1.302
H10	2.911	-0.864	0.980
H11	3.201	-1.141	-0.743
H12	3.713	0.365	-0.008

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4830	2.4798	3.8871	1.8380	1.0866	1.0856	2.1921	2.6831	4.1479	4.5111	4.5038
C2	1.4830		1.3300	2.5097	2.7512	2.1497	2.1453	1.0851	2.0806	2.6666	3.2239	3.2249
C3	2.4798	1.3300		1.4945	3.7607	3.2472	2.6340	2.0959	1.0870	2.1505	2.1417	2.1450
C4	3.8871	2.5097	1.4945		5.0250	4.5575	4.1278	2.7516	2.2025	1.0895	1.0930	1.0929
Cl5	1.8380	2.7512	3.7607	5.0250		2.3543	2.3764	3.0661	3.9834	5.1471	5.3936	5.8669
H6	1.0866	2.1497	3.2472	4.5575	2.3543		1.7768	2.5360	3.5177	4.6886	5.3266	5.0518
H7	1.0856	2.1453	2.6340	4.1278	2.3764	1.7768		3.0912	2.3757	4.6363	4.6509	4.6187
H8	2.1921	1.0851	2.0959	2.7516	3.0661	2.5360	3.0912		3.0514	2.4539	3.5116	3.5170
H9	2.6831	2.0806	1.0870	2.2025	3.9834	3.5177	2.3757	3.0514		3.0989	2.5590	2.5651
H10	4.1479	2.6666	2.1505	1.0895	5.1471	4.6886	4.6363	2.4539	3.0989		1.7688	1.7689
H11	4.5111	3.2239	2.1417	1.0930	5.3936	5.3266	4.6509	3.5116	2.5590	1.7688		1.7522
H12	4.5038	3.2249	2.1450	1.0929	5.8669	5.0518	4.6187	3.5170	2.5651	1.7689	1.7522

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.571	C1	C2	H8	116.352
C2	C1	Cl5	111.427	C2	C1	H6	112.653
C2	C1	H7	112.359	C2	C3	C4	125.290
C2	C3	H9	118.479	C3	C2	H8	120.077
C3	C4	H10	111.696	C3	C4	H11	110.779
C3	C4	H12	111.042	C4	C3	H9	116.231
Cl5	C1	H6	104.258	Cl5	C1	H7	105.862
H6	C1	H7	109.770	H10	C4	H11	108.279
H10	C4	H12	108.288	H11	C4	H12	106.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.185
3	C	-0.258
4	C	-0.621
5	Cl	-0.290
6	H	0.181
7	H	0.213
8	H	0.241
9	H	0.227
10	H	0.216
11	H	0.208
12	H	0.205

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.309	1.193	0.101	2.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.437	-2.068	-0.978
y	-2.068	-38.420	-0.725
z	-0.978	-0.725	-37.671

Traceless
	x	y	z
x	-2.392	-2.068	-0.978
y	-2.068	0.634	-0.725
z	-0.978	-0.725	1.758

Polar
3z²-r²	3.515
x²-y²	-2.017
xy	-2.068
xz	-0.978
yz	-0.725

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

	x	y	z
x	14.117	0.126	-0.656
y	0.126	8.481	-0.137
z	-0.656	-0.137	8.499

<r²> (average value of r²) Å²

<r²>	232.231
(<r²>)^1/2	15.239

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)