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 QCISD/6-31G*

	hartrees
Energy at 0K	-615.709963
Energy at 298.15K	-615.717040
HF Energy	-615.007762
Nuclear repulsion energy	204.975849

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3051	7.74
2	A'	3157	3006	18.60
3	A'	3141	2991	17.00
4	A'	3101	2953	20.45
5	A'	3058	2912	26.43
6	A'	1789	1703	0.60
7	A'	1545	1472	9.24
8	A'	1531	1458	2.57
9	A'	1470	1400	3.72
10	A'	1387	1321	28.21
11	A'	1361	1296	3.96
12	A'	1343	1279	1.70
13	A'	1153	1098	0.14
14	A'	1083	1031	8.25
15	A'	944	899	6.94
16	A'	743	708	17.27
17	A'	596	568	3.35
18	A'	341	325	0.93
19	A'	180	171	0.75
20	A"	3149	2998	9.24
21	A"	3120	2972	22.73
22	A"	1530	1457	5.90
23	A"	1240	1181	2.24
24	A"	1097	1045	0.39
25	A"	1003	955	31.09
26	A"	984	937	3.32
27	A"	733	698	0.23
28	A"	238	226	4.67
29	A"	194	184	0.72
30	A"	101	96	1.55

Unscaled Zero Point Vibrational Energy (zpe) 22256.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 21194.9 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 QCISD/6-31G*

A	B	C
0.35070	0.05983	0.05211

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	0.292	0.000
C2	0.000	1.015	0.000
C3	1.224	0.477	0.000
C4	2.495	1.281	0.000
Cl5	-1.195	-1.498	0.000
H6	-1.905	0.563	0.885
H7	-1.905	0.563	-0.885
H8	-0.111	2.102	0.000
H9	1.332	-0.607	0.000
H10	2.288	2.358	0.000
H11	3.105	1.049	0.883
H12	3.105	1.049	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5040	2.5499	3.9401	1.7938	1.0953	1.0953	2.1765	2.7991	4.1565	4.5747	4.5747
C2	1.5040		1.3371	2.5092	2.7820	2.1482	2.1482	1.0936	2.0987	2.6530	3.2287	3.2287
C3	2.5499	1.3371		1.5037	3.1229	3.2528	3.2528	2.1038	1.0897	2.1607	2.1554	2.1554
C4	3.9401	2.5092	1.5037		4.6193	4.5449	4.5449	2.7326	2.2179	1.0966	1.0984	1.0984
Cl5	1.7938	2.7820	3.1229	4.6193		2.3524	2.3524	3.7598	2.6791	5.1957	5.0754	5.0754
H6	1.0953	2.1482	3.2528	4.5449	2.3524		1.7697	2.5237	3.5536	4.6455	5.0335	5.3351
H7	1.0953	2.1482	3.2528	4.5449	2.3524	1.7697		2.5237	3.5536	4.6455	5.3351	5.0335
H8	2.1765	1.0936	2.1038	2.7326	3.7598	2.5237	2.5237		3.0702	2.4125	3.4979	3.4979
H9	2.7991	2.0987	1.0897	2.2179	2.6791	3.5536	3.5536	3.0702		3.1155	2.5826	2.5826
H10	4.1565	2.6530	2.1607	1.0966	5.1957	4.6455	4.6455	2.4125	3.1155		1.7780	1.7780
H11	4.5747	3.2287	2.1554	1.0984	5.0754	5.0335	5.3351	3.4979	2.5826	1.7780		1.7667
H12	4.5747	3.2287	2.1554	1.0984	5.0754	5.3351	5.0335	3.4979	2.5826	1.7780	1.7667

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	127.571	C1	C2	H8	112.889
C2	C1	Cl5	114.765	C2	C1	H6	110.483
C2	C1	H7	110.483	C2	C3	C4	123.975
C2	C3	H9	119.366	C3	C2	H8	119.540
C3	C4	H10	111.427	C3	C4	H11	110.898
C3	C4	H12	110.898	C4	C3	H9	116.658
Cl5	C1	H6	106.505	Cl5	C1	H7	106.505
H6	C1	H7	107.770	H10	C4	H11	108.191
H10	C4	H12	108.191	H11	C4	H12	107.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-615.711837
Energy at 298.15K	-615.718893
HF Energy	-615.010395
Nuclear repulsion energy	200.807329

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3035	19.43
2	A	3173	3021	2.56
3	A	3161	3011	26.73
4	A	3143	2993	6.89
5	A	3122	2973	20.98
6	A	3117	2968	18.42
7	A	3059	2913	24.17
8	A	1779	1694	6.06
9	A	1543	1470	9.92
10	A	1532	1459	2.85
11	A	1530	1457	6.74
12	A	1469	1399	2.70
13	A	1388	1322	12.25
14	A	1362	1297	2.42
15	A	1335	1271	32.99
16	A	1241	1181	1.51
17	A	1159	1104	0.52
18	A	1125	1071	2.30
19	A	1097	1045	0.76
20	A	1006	958	32.51
21	A	982	935	7.43
22	A	913	870	1.75
23	A	811	772	19.27
24	A	726	691	35.55
25	A	499	475	1.53
26	A	362	345	2.02
27	A	280	267	1.97
28	A	199	190	0.95
29	A	160	152	1.73
30	A	84	80	0.43

Unscaled Zero Point Vibrational Energy (zpe) 22270.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 21208.2 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 QCISD/6-31G*

A	B	C
0.49377	0.04871	0.04698

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	0.819	0.128
C2	0.517	0.153	0.451
C3	1.606	0.253	-0.322
C4	2.933	-0.382	-0.016
Cl5	-2.103	-0.393	-0.111
H6	-1.119	1.470	0.940
H7	-0.714	1.403	-0.794
H8	0.545	-0.430	1.374
H9	1.548	0.832	-1.248
H10	2.896	-0.946	0.923
H11	3.230	-1.071	-0.819
H12	3.722	0.377	0.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4956	2.4957	3.9080	1.8080	1.0939	1.0933	2.2073	2.7061	4.1568	4.5355	4.5272
C2	1.4956		1.3392	2.5187	2.7343	2.1567	2.1512	1.0915	2.0997	2.6627	3.2360	3.2361
C3	2.4957	1.3392		1.5030	3.7706	3.2403	2.6322	2.1136	1.0934	2.1568	2.1534	2.1559
C4	3.9080	2.5187	1.5030		5.0371	4.5572	4.1348	2.7640	2.2160	1.0963	1.0983	1.0984
Cl5	1.8080	2.7343	3.7706	5.0371		2.3547	2.3709	3.0355	4.0150	5.1344	5.4225	5.8788
H6	1.0939	2.1567	3.2403	4.5572	2.3547		1.7815	2.5623	3.5077	4.6859	5.3354	5.0393
H7	1.0933	2.1512	2.6322	4.1348	2.3709	1.7815		3.1049	2.3766	4.6366	4.6560	4.6347
H8	2.2073	1.0915	2.1136	2.7640	3.0355	2.5623	3.1049		3.0771	2.4490	3.5258	3.5287
H9	2.7061	2.0997	1.0934	2.2160	4.0150	3.5077	2.3766	3.0771		3.1131	2.5758	2.5825
H10	4.1568	2.6627	2.1568	1.0963	5.1344	4.6859	4.6366	2.4490	3.1131		1.7784	1.7787
H11	4.5355	3.2360	2.1534	1.0983	5.4225	5.3354	4.6560	3.5258	2.5758	1.7784		1.7679
H12	4.5272	3.2361	2.1559	1.0984	5.8788	5.0393	4.6347	3.5287	2.5825	1.7787	1.7679

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	123.280	C1	C2	H8	116.249
C2	C1	Cl5	111.367	C2	C1	H6	111.846
C2	C1	H7	111.438	C2	C3	C4	124.697
C2	C3	H9	119.001	C3	C2	H8	120.470
C3	C4	H10	111.188	C3	C4	H11	110.791
C3	C4	H12	110.986	C4	C3	H9	116.302
Cl5	C1	H6	105.825	Cl5	C1	H7	107.017
H6	C1	H7	109.076	H10	C4	H11	108.264
H10	C4	H12	108.283	H11	C4	H12	107.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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