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 CBS-Q

	hartrees
Energy at 0K	-616.033578
Energy at 298.15K	-616.026330
HF Energy	-615.008129
Nuclear repulsion energy	205.374791

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3355	8.66
2	A'	3302	3302	24.42
3	A'	3265	3265	24.29
4	A'	3249	3249	25.70
5	A'	3182	3182	38.68
6	A'	1918	1918	1.79
7	A'	1629	1629	9.19
8	A'	1618	1618	1.68
9	A'	1554	1554	4.03
10	A'	1465	1465	43.60
11	A'	1447	1447	10.70
12	A'	1420	1420	1.69
13	A'	1204	1204	0.62
14	A'	1115	1115	11.60
15	A'	980	980	9.19
16	A'	762	762	30.78
17	A'	625	625	8.23
18	A'	357	357	1.76
19	A'	185	185	0.83
20	A"	3302	3302	11.30
21	A"	3236	3236	33.69
22	A"	1616	1616	5.26
23	A"	1319	1319	2.82
24	A"	1179	1179	2.76
25	A"	1100	1100	33.87
26	A"	1045	1045	0.05
27	A"	804	804	0.31
28	A"	256	256	4.63
29	A"	215	215	0.86
30	A"	112	112	1.76

Unscaled Zero Point Vibrational Energy (zpe) 23406.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23406.3 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 CBS-Q

A	B	C
0.35008	0.06011	0.05230

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.272	0.000
C2	0.000	1.007	0.000
C3	1.220	0.502	0.000
C4	2.479	1.326	0.000
Cl5	-1.187	-1.518	0.000
H6	-1.895	0.531	0.877
H7	-1.895	0.531	-0.877
H8	-0.133	2.081	0.000
H9	1.351	-0.568	0.000
H10	2.266	2.391	0.000
H11	3.087	1.100	0.876
H12	3.087	1.100	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5044	2.5430	3.9361	1.7946	1.0840	1.0840	2.1599	2.7937	4.1591	4.5625	4.5625
C2	1.5044		1.3197	2.4999	2.7899	2.1418	2.1418	1.0830	2.0752	2.6554	3.2105	3.2105
C3	2.5430	1.3197		1.5050	3.1425	3.2362	3.2362	2.0791	1.0789	2.1593	2.1478	2.1478
C4	3.9361	2.4999	1.5050		4.6402	4.5320	4.5320	2.7197	2.2046	1.0871	1.0895	1.0895
Cl5	1.7946	2.7899	3.1425	4.6402		2.3388	2.3388	3.7506	2.7104	5.2161	5.0889	5.0889
H6	1.0840	2.1418	3.2362	4.5320	2.3388		1.7534	2.5054	3.5383	4.6415	5.0152	5.3126
H7	1.0840	2.1418	3.2362	4.5320	2.3388	1.7534		2.5054	3.5383	4.6415	5.3126	5.0152
H8	2.1599	1.0830	2.0791	2.7197	3.7506	2.5054	2.5054		3.0372	2.4188	3.4785	3.4785
H9	2.7937	2.0752	1.0789	2.2046	2.7104	3.5383	3.5383	3.0372		3.0979	2.5625	2.5625
H10	4.1591	2.6554	2.1593	1.0871	5.2161	4.6415	4.6415	2.4188	3.0979		1.7630	1.7630
H11	4.5625	3.2105	2.1478	1.0895	5.0889	5.0152	5.3126	3.4785	2.5625	1.7630		1.7512
H12	4.5625	3.2105	2.1478	1.0895	5.0889	5.3126	5.0152	3.4785	2.5625	1.7630	1.7512

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	128.319	C1	C2	H8	112.162
C2	C1	Cl5	115.205	C2	C1	H6	110.623
C2	C1	H7	110.623	C2	C3	C4	124.382
C2	C3	H9	119.471	C3	C2	H8	119.518
C3	C4	H10	111.818	C3	C4	H11	110.740
C3	C4	H12	110.740	C4	C3	H9	116.147
Cl5	C1	H6	106.031	Cl5	C1	H7	106.031
H6	C1	H7	107.952	H10	C4	H11	108.197
H10	C4	H12	108.197	H11	C4	H12	106.973

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-616.034660
Energy at 298.15K	-616.042319
HF Energy	-615.010776
Nuclear repulsion energy	201.405449

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3343	22.44
2	A	3328	3328	2.01
3	A	3311	3311	26.87
4	A	3270	3270	15.10
5	A	3268	3268	25.64
6	A	3238	3238	31.53
7	A	3183	3183	36.74
8	A	1906	1906	10.81
9	A	1628	1628	10.82
10	A	1621	1621	1.59
11	A	1616	1616	6.01
12	A	1553	1553	3.55
13	A	1467	1467	18.17
14	A	1447	1447	1.78
15	A	1406	1406	58.17
16	A	1309	1309	1.23
17	A	1216	1216	0.93
18	A	1177	1177	2.55
19	A	1156	1156	3.57
20	A	1104	1104	34.09
21	A	1031	1031	5.42
22	A	966	966	2.37
23	A	872	872	16.90
24	A	748	748	82.03
25	A	524	524	1.89
26	A	381	381	4.14
27	A	296	296	2.20
28	A	220	220	0.75
29	A	169	169	2.26
30	A	93	93	0.49

Unscaled Zero Point Vibrational Energy (zpe) 23422.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23422.3 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 CBS-Q

A	B	C
0.48747	0.04901	0.04726

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	0.817	0.127
C2	0.524	0.149	0.444
C3	1.601	0.250	-0.316
C4	2.933	-0.380	-0.017
Cl5	-2.105	-0.390	-0.109
H6	-1.113	1.454	0.934
H7	-0.724	1.395	-0.786
H8	0.550	-0.428	1.357
H9	1.545	0.825	-1.232
H10	2.908	-0.944	0.912
H11	3.227	-1.057	-0.818
H12	3.711	0.377	0.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4963	2.4839	3.9005	1.8103	1.0827	1.0814	2.1965	2.6895	4.1586	4.5203	4.5100
C2	1.4963		1.3219	2.5086	2.7407	2.1506	2.1499	1.0804	2.0751	2.6638	3.2176	3.2177
C3	2.4839	1.3219		1.5039	3.7666	3.2219	2.6333	2.0888	1.0823	2.1550	2.1460	2.1483
C4	3.9005	2.5086	1.5039		5.0387	4.5433	4.1368	2.7503	2.2038	1.0867	1.0894	1.0895
Cl5	1.8103	2.7407	3.7666	5.0387		2.3399	2.3567	3.0338	4.0074	5.1460	5.4202	5.8695
H6	1.0827	2.1506	3.2219	4.5433	2.3399		1.7646	2.5473	3.4860	4.6821	5.3119	5.0195
H7	1.0814	2.1499	2.6333	4.1368	2.3567	1.7646		3.0883	2.3809	4.6414	4.6500	4.6290
H8	2.1965	1.0804	2.0888	2.7503	3.0338	2.5473	3.0883		3.0430	2.4540	3.5059	3.5087
H9	2.6895	2.0751	1.0823	2.2038	4.0074	3.4860	2.3809	3.0430		3.0959	2.5583	2.5639
H10	4.1586	2.6638	2.1550	1.0867	5.1460	4.6821	4.6414	2.4540	3.0959		1.7632	1.7635
H11	4.5203	3.2176	2.1460	1.0894	5.4202	5.3119	4.6500	3.5059	2.5583	1.7632		1.7522
H12	4.5100	3.2177	2.1483	1.0895	5.8695	5.0195	4.6290	3.5087	2.5639	1.7635	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	123.499	C1	C2	H8	116.018
C2	C1	Cl5	111.609	C2	C1	H6	111.999
C2	C1	H7	112.019	C2	C3	C4	125.068
C2	C3	H9	119.000	C3	C2	H8	120.479
C3	C4	H10	111.570	C3	C4	H11	110.682
C3	C4	H12	110.855	C4	C3	H9	115.931
Cl5	C1	H6	105.164	Cl5	C1	H7	106.426
H6	C1	H7	109.253	H10	C4	H11	108.246
H10	C4	H12	108.263	H11	C4	H12	107.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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