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 CISD/3-21G

	hartrees
Energy at 0K	-612.354237
Energy at 298.15K	-612.361362
HF Energy	-611.961849
Nuclear repulsion energy	202.381663

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 CISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3059	3.69
2	A'	3195	3008	13.11
3	A'	3182	2995	4.72
4	A'	3174	2987	15.61
5	A'	3105	2923	18.90
6	A'	1807	1701	1.42
7	A'	1610	1516	11.66
8	A'	1581	1488	3.19
9	A'	1519	1430	4.28
10	A'	1420	1337	1.31
11	A'	1412	1329	17.85
12	A'	1347	1268	15.99
13	A'	1162	1094	3.87
14	A'	1061	999	6.55
15	A'	946	890	8.51
16	A'	689	648	19.20
17	A'	576	542	12.29
18	A'	344	324	1.46
19	A'	184	173	1.34
20	A"	3242	3052	3.42
21	A"	3158	2973	18.67
22	A"	1599	1505	7.49
23	A"	1259	1185	1.58
24	A"	1160	1092	0.01
25	A"	1051	989	50.21
26	A"	985	927	0.04
27	A"	781	735	0.53
28	A"	245	230	6.69
29	A"	192	180	0.51
30	A"	96	91	2.09

Unscaled Zero Point Vibrational Energy (zpe) 22665.3 cm^-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 21334.9 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 CISD/3-21G

A	B	C
0.32652	0.05923	0.05110

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

Geometric Data calculated at CISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	0.352	0.000
C2	0.000	1.054	0.000
C3	1.205	0.498	0.000
C4	2.503	1.284	0.000
Cl5	-1.184	-1.545	0.000
H6	-1.914	0.575	0.892
H7	-1.914	0.575	-0.892
H8	-0.099	2.138	0.000
H9	1.295	-0.582	0.000
H10	2.309	2.359	0.000
H11	3.099	1.039	0.883
H12	3.099	1.039	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5068	2.5428	3.9476	1.9036	1.0868	1.0868	2.1707	2.7896	4.1587	4.5718	4.5718
C2	1.5068		1.3277	2.5133	2.8564	2.1648	2.1648	1.0881	2.0868	2.6524	3.2229	3.2229
C3	2.5428	1.3277		1.5170	3.1435	3.2447	3.2447	2.0955	1.0833	2.1642	2.1589	2.1589
C4	3.9476	2.5133	1.5170		4.6470	4.5608	4.5608	2.7382	2.2225	1.0926	1.0938	1.0938
Cl5	1.9036	2.8564	3.1435	4.6470		2.4131	2.4131	3.8396	2.6595	5.2389	5.0798	5.0798
H6	1.0868	2.1648	3.2447	4.5608	2.4131		1.7833	2.5556	3.5254	4.6701	5.0344	5.3382
H7	1.0868	2.1648	3.2447	4.5608	2.4131	1.7833		2.5556	3.5254	4.6701	5.3382	5.0344
H8	2.1707	1.0881	2.0955	2.7382	3.8396	2.5556	2.5556		3.0562	2.4182	3.4953	3.4953
H9	2.7896	2.0868	1.0833	2.2225	2.6595	3.5254	3.5254	3.0562		3.1110	2.5813	2.5813
H10	4.1587	2.6524	2.1642	1.0926	5.2389	4.6701	4.6701	2.4182	3.1110		1.7743	1.7743
H11	4.5718	3.2229	2.1589	1.0938	5.0798	5.0344	5.3382	3.4953	2.5813	1.7743		1.7668
H12	4.5718	3.2229	2.1589	1.0938	5.0798	5.3382	5.0344	3.4953	2.5813	1.7743	1.7668

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	127.450	C1	C2	H8	112.551
C2	C1	Cl5	113.256	C2	C1	H6	112.150
C2	C1	H7	112.150	C2	C3	C4	124.000
C2	C3	H9	119.541	C3	C2	H8	119.999
C3	C4	H10	111.008	C3	C4	H11	110.516
C3	C4	H12	110.516	C4	C3	H9	116.459
Cl5	C1	H6	104.244	Cl5	C1	H7	104.244
H6	C1	H7	110.253	H10	C4	H11	108.484
H10	C4	H12	108.484	H11	C4	H12	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/3-21G

	hartrees
Energy at 0K	-612.356489
Energy at 298.15K	-612.363592
HF Energy	-611.964953
Nuclear repulsion energy	198.107106

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 CISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3079	4.21
2	A	3230	3040	8.16
3	A	3204	3016	20.71
4	A	3199	3011	6.07
5	A	3177	2990	7.24
6	A	3158	2973	16.86
7	A	3106	2924	16.58
8	A	1789	1684	8.51
9	A	1608	1513	11.34
10	A	1598	1504	8.72
11	A	1581	1488	5.49
12	A	1519	1430	4.92
13	A	1430	1346	2.21
14	A	1414	1331	0.05
15	A	1336	1257	50.44
16	A	1256	1182	2.17
17	A	1166	1098	1.61
18	A	1157	1089	0.13
19	A	1089	1025	8.34
20	A	1051	989	44.64
21	A	993	935	6.61
22	A	912	859	1.74
23	A	841	791	7.82
24	A	653	614	73.66
25	A	515	485	2.63
26	A	355	335	4.32
27	A	291	274	2.49
28	A	199	187	1.45
29	A	157	147	2.14
30	A	85	80	0.70

Unscaled Zero Point Vibrational Energy (zpe) 22668.3 cm^-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 21337.7 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 CISD/3-21G

A	B	C
0.44755	0.04818	0.04611

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

Geometric Data calculated at CISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.745	0.900	0.072
C2	0.544	0.244	0.448
C3	1.609	0.217	-0.350
C4	2.936	-0.421	0.010
Cl5	-2.128	-0.429	-0.082
H6	-1.127	1.573	0.832
H7	-0.710	1.380	-0.900
H8	0.574	-0.219	1.429
H9	1.553	0.674	-1.335
H10	2.894	-0.860	1.010
H11	3.187	-1.210	-0.705
H12	3.740	0.319	-0.012

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4937	2.4871	3.9106	1.9246	1.0848	1.0854	2.1975	2.7039	4.1494	4.5290	4.5231
C2	1.4937		1.3318	2.5209	2.8058	2.1692	2.1637	1.0846	2.0938	2.6569	3.2295	3.2303
C3	2.4871	1.3318		1.5155	3.8020	3.2749	2.6523	2.1041	1.0872	2.1591	2.1566	2.1602
C4	3.9106	2.5209	1.5155		5.0642	4.5998	4.1672	2.7624	2.2187	1.0922	1.0939	1.0939
Cl5	1.9246	2.8058	3.8020	5.0642		2.4181	2.4400	3.1025	4.0417	5.1576	5.4076	5.9161
H6	1.0848	2.1692	3.2749	4.5998	2.4181		1.7925	2.5415	3.5621	4.7034	5.3589	5.0967
H7	1.0854	2.1637	2.6523	4.1672	2.4400	1.7925		3.1031	2.4102	4.6539	4.6834	4.6605
H8	2.1975	1.0846	2.1041	2.7624	3.1025	2.5415	3.1031		3.0652	2.4437	3.5158	3.5203
H9	2.7039	2.0938	1.0872	2.2187	4.0417	3.5621	2.4102	3.0652		3.1068	2.5725	2.5810
H10	4.1494	2.6569	2.1591	1.0922	5.1576	4.7034	4.6539	2.4437	3.1068		1.7742	1.7748
H11	4.5290	3.2295	2.1566	1.0939	5.4076	5.3589	4.6834	3.5158	2.5725	1.7742		1.7678
H12	4.5231	3.2303	2.1602	1.0939	5.9161	5.0967	4.6605	3.5203	2.5810	1.7748	1.7678

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	123.232	C1	C2	H8	116.016
C2	C1	Cl5	109.692	C2	C1	H6	113.595
C2	C1	H7	113.101	C2	C3	C4	124.463
C2	C3	H9	119.554	C3	C2	H8	120.752
C3	C4	H10	110.729	C3	C4	H11	110.436
C3	C4	H12	110.716	C4	C3	H9	115.983
Cl5	C1	H6	103.378	Cl5	C1	H7	104.861
H6	C1	H7	111.370	H10	C4	H11	108.505
H10	C4	H12	108.557	H11	C4	H12	107.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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