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/cc-pVDZ

	hartrees
Energy at 0K	-615.793174
Energy at 298.15K	-615.800245
HF Energy	-615.041955
Nuclear repulsion energy	204.009192

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3072	6.60
2	A'	3156	3028	18.75
3	A'	3144	3016	15.20
4	A'	3092	2966	22.57
5	A'	3052	2928	30.15
6	A'	1773	1701	0.47
7	A'	1491	1431	8.91
8	A'	1479	1419	1.05
9	A'	1421	1364	2.39
10	A'	1337	1283	26.20
11	A'	1326	1272	10.94
12	A'	1305	1252	0.89
13	A'	1135	1089	0.14
14	A'	1063	1020	9.21
15	A'	923	886	6.79
16	A'	732	702	16.27
17	A'	588	564	3.23
18	A'	335	321	0.94
19	A'	176	169	0.66
20	A"	3144	3017	8.89
21	A"	3123	2996	20.86
22	A"	1480	1419	5.18
23	A"	1205	1156	2.40
24	A"	1067	1024	0.97
25	A"	994	954	28.77
26	A"	954	915	0.12
27	A"	725	695	0.24
28	A"	236	226	3.93
29	A"	199	191	1.22
30	A"	107	103	1.29

Unscaled Zero Point Vibrational Energy (zpe) 21980.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 21088.4 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/cc-pVDZ

A	B	C
0.34636	0.05939	0.05169

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.326	0.296	0.000
C2	0.000	1.020	0.000
C3	1.230	0.476	0.000
C4	2.509	1.279	0.000
Cl5	-1.201	-1.501	0.000
H6	-1.915	0.569	0.892
H7	-1.915	0.569	-0.892
H8	-0.107	2.117	0.000
H9	1.330	-0.617	0.000
H10	2.307	2.365	0.000
H11	3.122	1.040	0.890
H12	3.122	1.040	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5108	2.5624	3.9589	1.8009	1.1035	1.1035	2.1908	2.8088	4.1803	4.5961	4.5961
C2	1.5108		1.3453	2.5224	2.7926	2.1602	2.1602	1.1017	2.1099	2.6698	3.2460	3.2460
C3	2.5624	1.3453		1.5100	3.1337	3.2706	3.2706	2.1170	1.0978	2.1738	2.1648	2.1648
C4	3.9589	2.5224	1.5100		4.6361	4.5685	4.5685	2.7475	2.2327	1.1044	1.1063	1.1063
Cl5	1.8009	2.7926	3.1337	4.6361		2.3643	2.3643	3.7792	2.6814	5.2198	5.0924	5.0924
H6	1.1035	2.1602	3.2706	4.5685	2.3643		1.7842	2.5411	3.5688	4.6734	5.0585	5.3631
H7	1.1035	2.1602	3.2706	4.5685	2.3643	1.7842		2.5411	3.5688	4.6734	5.3631	5.0585
H8	2.1908	1.1017	2.1170	2.7475	3.7792	2.5411	2.5411		3.0891	2.4269	3.5184	3.5184
H9	2.8088	2.1099	1.0978	2.2327	2.6814	3.5688	3.5688	3.0891		3.1376	2.5972	2.5972
H10	4.1803	2.6698	2.1738	1.1044	5.2198	4.6734	4.6734	2.4269	3.1376		1.7919	1.7919
H11	4.5961	3.2460	2.1648	1.1063	5.0924	5.0585	5.3631	3.5184	2.5972	1.7919		1.7791
H12	4.5961	3.2460	2.1648	1.1063	5.0924	5.3631	5.0585	3.5184	2.5972	1.7919	1.7791

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	127.479	C1	C2	H8	113.052
C2	C1	Cl5	114.690	C2	C1	H6	110.469
C2	C1	H7	110.469	C2	C3	C4	124.008
C2	C3	H9	119.101	C3	C2	H8	119.470
C3	C4	H10	111.564	C3	C4	H11	110.730
C3	C4	H12	110.730	C4	C3	H9	116.891
Cl5	C1	H6	106.505	Cl5	C1	H7	106.505
H6	C1	H7	107.884	H10	C4	H11	108.306
H10	C4	H12	108.306	H11	C4	H12	107.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-615.794903
Energy at 298.15K	-615.801949
HF Energy	-615.044380
Nuclear repulsion energy	199.841824

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3056	17.83
2	A	3169	3040	4.31
3	A	3163	3035	23.78
4	A	3146	3018	6.02
5	A	3124	2998	19.03
6	A	3106	2980	19.56
7	A	3053	2929	27.91
8	A	1763	1691	6.54
9	A	1491	1430	10.68
10	A	1483	1423	1.20
11	A	1479	1419	5.94
12	A	1421	1363	2.17
13	A	1344	1289	8.26
14	A	1327	1273	1.83
15	A	1284	1232	36.48
16	A	1209	1160	1.13
17	A	1127	1081	0.46
18	A	1114	1068	1.41
19	A	1067	1023	1.40
20	A	999	958	28.72
21	A	953	915	6.93
22	A	895	859	2.04
23	A	800	768	17.21
24	A	717	687	35.20
25	A	489	469	1.35
26	A	360	345	2.13
27	A	274	263	1.90
28	A	204	196	0.87
29	A	159	153	1.73
30	A	86	82	0.36

Unscaled Zero Point Vibrational Energy (zpe) 21995.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 21102.0 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 QCISD/cc-pVDZ

A	B	C
0.48766	0.04832	0.04659

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.787	0.824	0.132
C2	0.516	0.150	0.453
C3	1.615	0.258	-0.321
C4	2.946	-0.385	-0.017
Cl5	-2.110	-0.395	-0.113
H6	-1.127	1.472	0.956
H7	-0.720	1.417	-0.794
H8	0.544	-0.447	1.375
H9	1.555	0.853	-1.246
H10	2.907	-0.963	0.922
H11	3.245	-1.068	-0.834
H12	3.740	0.379	0.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5023	2.5089	3.9268	1.8156	1.1022	1.1014	2.2214	2.7172	4.1793	4.5575	4.5495
C2	1.5023		1.3476	2.5316	2.7418	2.1683	2.1655	1.0994	2.1110	2.6786	3.2534	3.2536
C3	2.5089	1.3476		1.5092	3.7874	3.2588	2.6496	2.1260	1.1013	2.1696	2.1632	2.1654
C4	3.9268	2.5316	1.5092		5.0569	4.5807	4.1584	2.7769	2.2309	1.1040	1.1061	1.1062
Cl5	1.8156	2.7418	3.7874	5.0569		2.3661	2.3834	3.0438	4.0338	5.1544	5.4450	5.9043
H6	1.1022	2.1683	3.2588	4.5807	2.3661		1.7968	2.5792	3.5242	4.7121	5.3637	5.0651
H7	1.1014	2.1655	2.6496	4.1584	2.3834	1.7968		3.1273	2.3872	4.6659	4.6800	4.6614
H8	2.2214	1.0994	2.1260	2.7769	3.0438	2.5792	3.1273		3.0953	2.4605	3.5443	3.5475
H9	2.7172	2.1110	1.1013	2.2309	4.0338	3.5242	2.3872	3.0953		3.1349	2.5915	2.5974
H10	4.1793	2.6786	2.1696	1.1040	5.1544	4.7121	4.6659	2.4605	3.1349		1.7922	1.7923
H11	4.5575	3.2534	2.1632	1.1061	5.4450	5.3637	4.6800	3.5443	2.5915	1.7922		1.7800
H12	4.5495	3.2536	2.1654	1.1062	5.9043	5.0651	4.6614	3.5475	2.5974	1.7923	1.7800

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	123.281	C1	C2	H8	116.411
C2	C1	Cl5	111.103	C2	C1	H6	111.804
C2	C1	H7	111.620	C2	C3	C4	124.699
C2	C3	H9	118.742	C3	C2	H8	120.307
C3	C4	H10	111.305	C3	C4	H11	110.669
C3	C4	H12	110.841	C4	C3	H9	116.559
Cl5	C1	H6	105.759	Cl5	C1	H7	107.027
H6	C1	H7	109.251	H10	C4	H11	108.367
H10	C4	H12	108.375	H11	C4	H12	107.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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