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	hartrees
Energy at 0K	-616.804165
Energy at 298.15K	-616.811249
Nuclear repulsion energy	201.359814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3089	9.28
2	A	3192	3047	6.17
3	A	3152	3009	25.06
4	A	3145	3002	28.35
5	A	3100	2959	9.17
6	A	3063	2924	26.84
7	A	3048	2910	22.48
8	A	1723	1645	21.35
9	A	1507	1439	4.49
10	A	1499	1431	6.22
11	A	1481	1413	3.51
12	A	1410	1346	1.42
13	A	1359	1297	2.22
14	A	1318	1258	6.06
15	A	1300	1242	9.79
16	A	1250	1193	9.37
17	A	1148	1096	0.34
18	A	1095	1045	2.04
19	A	1051	1003	11.01
20	A	985	940	33.31
21	A	919	878	7.33
22	A	850	811	52.74
23	A	826	789	4.11
24	A	766	731	6.09
25	A	442	422	1.69
26	A	382	364	2.93
27	A	292	279	0.27
28	A	200	191	0.19
29	A	166	159	0.32
30	A	102	98	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.282	-0.840	1.100
C2	0.401	-0.008	0.411
H3	-0.632	1.276	-0.937
Cl4	-2.254	-0.194	-0.026
C5	-0.661	0.454	-0.232
H6	1.752	1.395	-0.455
H7	2.138	0.930	1.193
C8	1.781	0.543	0.230
H9	3.771	-0.090	-0.371
H10	2.820	-1.362	0.401
H11	2.463	-0.886	-1.260
C12	2.766	-0.509	-0.280

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0870	3.0756	2.8483	2.0828	3.0950	2.5667	2.2170	3.8607	2.6845	3.2143	2.8616
C2	1.0870		2.1285	2.6965	1.3247	2.1321	2.1233	1.4966	3.4611	2.7731	2.7959	2.5151
H3	3.0756	2.1285		2.3703	1.0827	2.4356	3.5111	2.7787	4.6449	4.5466	3.7891	3.8945
Cl4	2.8483	2.6965	2.3703		1.7315	4.3310	4.6942	4.1090	6.0357	5.2243	4.9242	5.0363
C5	2.0828	1.3247	1.0827	1.7315		2.6002	3.1767	2.4869	4.4681	3.9780	3.5519	3.5609
H6	3.0950	2.1321	2.4356	4.3310	2.6002		1.7554	1.0945	2.5078	3.0790	2.5211	2.1647
H7	2.5667	2.1233	3.5111	4.6942	3.1767	1.7554		1.0972	2.4808	2.5195	3.0692	2.1532
C8	2.2170	1.4966	2.7787	4.1090	2.4869	1.0945	1.0972		2.1737	2.1772	2.1744	1.5294
H9	3.8607	3.4611	4.6449	6.0357	4.4681	2.5078	2.4808	2.1737		1.7666	1.7706	1.0927
H10	2.6845	2.7731	4.5466	5.2243	3.9780	3.0790	2.5195	2.1772	1.7666		1.7652	1.0936
H11	3.2143	2.7959	3.7891	4.9242	3.5519	2.5211	3.0692	2.1744	1.7706	1.7652		1.0927
C12	2.8616	2.5151	3.8945	5.0363	3.5609	2.1647	2.1532	1.5294	1.0927	1.0936	1.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.132	H1	C2	C8	117.335
C2	C5	H3	123.986	C2	C5	Cl4	123.298
C2	C8	H6	109.774	C2	C8	H7	108.921
C2	C8	C12	112.434	H3	C5	Cl4	112.716
C5	C2	C8	123.528	H6	C8	H7	106.442
H6	C8	C12	110.069	H7	C8	C12	109.012
C8	C12	H9	110.896	C8	C12	H10	111.121
C8	C12	H11	110.952	H9	C12	H10	107.814
H9	C12	H11	108.231	H10	C12	H11	107.689

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.143
2	C	-0.030
3	H	0.165
4	Cl	-0.126
5	C	-0.149
6	H	0.136
7	H	0.146
8	C	-0.288
9	H	0.146
10	H	0.147
11	H	0.153
12	C	-0.444

	x	y	z	Total
	2.007	0.488	-0.051	2.066
CHELPG
AIM
ESP

	x	y	z
x	12.187	0.142	0.620
y	0.142	6.677	-0.615
z	0.620	-0.615	6.401

<r²>	235.640
(<r²>)^1/2	15.351

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)