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/TZVP

	hartrees
Energy at 0K	-615.863120
Energy at 298.15K	-615.870183
HF Energy	-615.084700
Nuclear repulsion energy	205.182796

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3066	7.00
2	A'	3161	3019	18.16
3	A'	3138	2998	19.87
4	A'	3108	2969	20.72
5	A'	3056	2919	29.65
6	A'	1766	1688	0.66
7	A'	1525	1457	9.93
8	A'	1507	1440	2.28
9	A'	1451	1386	3.30
10	A'	1374	1313	35.25
11	A'	1351	1290	5.12
12	A'	1328	1269	0.87
13	A'	1141	1090	0.06
14	A'	1066	1018	7.47
15	A'	931	889	6.85
16	A'	733	700	16.82
17	A'	594	567	3.68
18	A'	341	325	1.00
19	A'	178	170	0.67
20	A"	3159	3017	7.21
21	A"	3117	2977	22.10
22	A"	1496	1429	5.80
23	A"	1212	1157	3.70
24	A"	1079	1031	1.23
25	A"	977	933	30.78
26	A"	966	922	8.34
27	A"	701	670	0.10
28	A"	235	224	4.68
29	A"	194	185	0.92
30	A"	97	93	1.33

Unscaled Zero Point Vibrational Energy (zpe) 22093.5 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 21105.9 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/TZVP

A	B	C
0.35053	0.05997	0.05220

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.295	0.000
C2	0.000	1.016	0.000
C3	1.219	0.481	0.000
C4	2.487	1.286	0.000
Cl5	-1.190	-1.503	0.000
H6	-1.895	0.562	0.884
H7	-1.895	0.562	-0.884
H8	-0.111	2.099	0.000
H9	1.327	-0.599	0.000
H10	2.279	2.358	0.000
H11	3.093	1.054	0.880
H12	3.093	1.054	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5010	2.5424	3.9306	1.8024	1.0895	1.0895	2.1699	2.7898	4.1450	4.5601	4.5601
C2	1.5010		1.3315	2.5018	2.7862	2.1392	2.1392	1.0887	2.0896	2.6444	3.2161	3.2161
C3	2.5424	1.3315		1.5020	3.1211	3.2378	3.2378	2.0948	1.0846	2.1553	2.1483	2.1483
C4	3.9306	2.5018	1.5020		4.6154	4.5282	4.5282	2.7224	2.2132	1.0918	1.0935	1.0935
Cl5	1.8024	2.7862	3.1211	4.6154		2.3545	2.3545	3.7604	2.6743	5.1903	5.0657	5.0657
H6	1.0895	2.1392	3.2378	4.5282	2.3545		1.7675	2.5147	3.5362	4.6283	5.0118	5.3132
H7	1.0895	2.1392	3.2378	4.5282	2.3545	1.7675		2.5147	3.5362	4.6283	5.3132	5.0118
H8	2.1699	1.0887	2.0948	2.7224	3.7604	2.5147	2.5147		3.0567	2.4037	3.4830	3.4830
H9	2.7898	2.0896	1.0846	2.2132	2.6743	3.5362	3.5362	3.0567		3.1058	2.5744	2.5744
H10	4.1450	2.6444	2.1553	1.0918	5.1903	4.6283	4.6283	2.4037	3.1058		1.7710	1.7710
H11	4.5601	3.2161	2.1483	1.0935	5.0657	5.0118	5.3132	3.4830	2.5744	1.7710		1.7608
H12	4.5601	3.2161	2.1483	1.0935	5.0657	5.3132	5.0118	3.4830	2.5744	1.7710	1.7608

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	127.575	C1	C2	H8	112.873
C2	C1	Cl5	114.704	C2	C1	H6	110.329
C2	C1	H7	110.329	C2	C3	C4	123.881
C2	C3	H9	119.384	C3	C2	H8	119.552
C3	C4	H10	111.411	C3	C4	H11	110.744
C3	C4	H12	110.744	C4	C3	H9	116.735
Cl5	C1	H6	106.392	Cl5	C1	H7	106.392
H6	C1	H7	108.418	H10	C4	H11	108.274
H10	C4	H12	108.274	H11	C4	H12	107.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-615.865572
Energy at 298.15K	-615.872647
HF Energy	-615.087434
Nuclear repulsion energy	201.153034

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3053	20.02
2	A	3181	3039	2.26
3	A	3168	3026	22.37
4	A	3142	3001	11.20
5	A	3124	2984	18.08
6	A	3118	2979	20.72
7	A	3057	2921	27.11
8	A	1757	1679	6.44
9	A	1523	1455	10.45
10	A	1504	1437	2.35
11	A	1497	1430	6.72
12	A	1449	1385	2.26
13	A	1379	1317	17.15
14	A	1353	1293	2.18
15	A	1329	1269	31.77
16	A	1233	1178	1.54
17	A	1148	1097	0.58
18	A	1111	1061	1.94
19	A	1081	1032	2.09
20	A	983	940	36.97
21	A	971	928	8.40
22	A	899	859	2.26
23	A	792	756	21.84
24	A	711	679	31.82
25	A	500	477	1.45
26	A	360	344	2.10
27	A	280	267	1.78
28	A	202	193	1.02
29	A	158	151	1.62
30	A	88	84	0.45

Unscaled Zero Point Vibrational Energy (zpe) 22146.3 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 21156.4 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 QCISD/TZVP

A	B	C
0.48641	0.04909	0.04729

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

Geometric Data calculated at QCISD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	0.832	0.109
C2	0.518	0.179	0.451
C3	1.597	0.240	-0.331
C4	2.921	-0.388	-0.008
Cl5	-2.095	-0.402	-0.102
H6	-1.118	1.494	0.903
H7	-0.709	1.387	-0.824
H8	0.552	-0.358	1.395
H9	1.531	0.775	-1.276
H10	2.886	-0.908	0.951
H11	3.206	-1.108	-0.779
H12	3.710	0.368	0.039

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4914	2.4869	3.8969	1.8174	1.0880	1.0876	2.1996	2.6934	4.1426	4.5198	4.5121
C2	1.4914		1.3339	2.5111	2.7335	2.1479	2.1430	1.0862	2.0894	2.6527	3.2242	3.2235
C3	2.4869	1.3339		1.5009	3.7544	3.2355	2.6225	2.1045	1.0881	2.1503	2.1468	2.1489
C4	3.8969	2.5111	1.5009		5.0172	4.5486	4.1228	2.7534	2.2124	1.0914	1.0934	1.0934
Cl5	1.8174	2.7335	3.7544	5.0172		2.3578	2.3749	3.0416	3.9891	5.1162	5.3909	5.8574
H6	1.0880	2.1479	3.2355	4.5486	2.3578		1.7778	2.5420	3.5051	4.6698	5.3202	5.0323
H7	1.0876	2.1430	2.6225	4.1228	2.3749	1.7778		3.0917	2.3662	4.6200	4.6433	4.6166
H8	2.1996	1.0862	2.1045	2.7534	3.0416	2.5420	3.0917		3.0624	2.4386	3.5123	3.5121
H9	2.6934	2.0894	1.0881	2.2124	3.9891	3.5051	2.3662	3.0624		3.1033	2.5690	2.5776
H10	4.1426	2.6527	2.1503	1.0914	5.1162	4.6698	4.6200	2.4386	3.1033		1.7712	1.7715
H11	4.5198	3.2242	2.1468	1.0934	5.3909	5.3202	4.6433	3.5123	2.5690	1.7712		1.7616
H12	4.5121	3.2235	2.1489	1.0934	5.8574	5.0323	4.6166	3.5121	2.5776	1.7715	1.7616

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	123.243	C1	C2	H8	116.276
C2	C1	Cl5	111.027	C2	C1	H6	111.801
C2	C1	H7	111.437	C2	C3	C4	124.599
C2	C3	H9	118.886	C3	C2	H8	120.478
C3	C4	H10	111.114	C3	C4	H11	110.707
C3	C4	H12	110.871	C4	C3	H9	116.514
Cl5	C1	H6	105.734	Cl5	C1	H7	106.978
H6	C1	H7	109.600	H10	C4	H11	108.333
H10	C4	H12	108.355	H11	C4	H12	107.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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