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	hartrees
Energy at 0K	-616.915488
Energy at 298.15K	-616.922554
HF Energy	-616.915488
Nuclear repulsion energy	200.808601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3078	9.31
2	A	3151	3033	6.64
3	A	3100	2984	31.31
4	A	3095	2979	36.54
5	A	3055	2941	9.62
6	A	3031	2918	29.86
7	A	3011	2899	23.49
8	A	1688	1625	22.44
9	A	1507	1451	5.69
10	A	1499	1443	6.81
11	A	1485	1429	3.47
12	A	1415	1362	1.61
13	A	1359	1308	2.32
14	A	1321	1272	5.67
15	A	1302	1253	10.76
16	A	1256	1209	8.82
17	A	1142	1099	1.09
18	A	1094	1053	2.65
19	A	1031	992	8.84
20	A	970	934	42.31
21	A	910	876	2.93
22	A	836	804	23.53
23	A	820	789	31.49
24	A	763	734	12.49
25	A	443	426	2.06
26	A	378	364	3.54
27	A	291	280	0.29
28	A	201	193	0.16
29	A	166	160	0.23
30	A	102	98	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.279	-0.822	1.115
C2	0.401	-0.002	0.416
H3	-0.623	1.262	-0.948
Cl4	-2.263	-0.195	-0.026
C5	-0.659	0.452	-0.234
H6	1.756	1.389	-0.466
H7	2.145	0.940	1.182
C8	1.786	0.545	0.226
H9	3.780	-0.095	-0.374
H10	2.832	-1.359	0.409
H11	2.474	-0.896	-1.253
C12	2.776	-0.513	-0.278

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0845	3.0675	2.8561	2.0790	3.0936	2.5670	2.2200	3.8726	2.7030	3.2293	2.8761
C2	1.0845		2.1224	2.7072	1.3239	2.1329	2.1247	1.5008	3.4707	2.7845	2.8071	2.5267
H3	3.0675	2.1224		2.3786	1.0802	2.4311	3.5072	2.7740	4.6427	4.5442	3.7867	3.8928
Cl4	2.8561	2.7072	2.3786		1.7411	4.3423	4.7089	4.1234	6.0532	5.2446	4.9427	5.0555
C5	2.0790	1.3239	1.0802	1.7411		2.6017	3.1792	2.4900	4.4747	3.9855	3.5595	3.5689
H6	3.0936	2.1329	2.4311	4.3423	2.6017		1.7517	1.0922	2.5113	3.0786	2.5215	2.1667
H7	2.5670	2.1247	3.5072	4.7089	3.1792	1.7517		1.0948	2.4832	2.5215	3.0677	2.1548
C8	2.2200	1.5008	2.7740	4.1234	2.4900	1.0922	1.0948		2.1783	2.1805	2.1768	1.5345
H9	3.8726	3.4707	4.6427	6.0532	4.4747	2.5113	2.4832	2.1783		1.7627	1.7664	1.0909
H10	2.7030	2.7845	4.5442	5.2446	3.9855	3.0786	2.5215	2.1805	1.7627		1.7621	1.0914
H11	3.2293	2.8071	3.7867	4.9427	3.5595	2.5215	3.0677	2.1768	1.7664	1.7621		1.0904
C12	2.8761	2.5267	3.8928	5.0555	3.5689	2.1667	2.1548	1.5345	1.0909	1.0914	1.0904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.030	H1	C2	C8	117.434
C2	C5	H3	123.658	C2	C5	Cl4	123.509
C2	C8	H6	109.680	C2	C8	H7	108.884
C2	C8	C12	112.696	H3	C5	Cl4	112.833
C5	C2	C8	123.530	H6	C8	H7	106.444
H6	C8	C12	110.010	H7	C8	C12	108.923
C8	C12	H9	111.008	C8	C12	H10	111.149
C8	C12	H11	110.911	H9	C12	H10	107.748
H9	C12	H11	108.150	H10	C12	H11	107.731

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

using model chemistry: B3LYP/Def2TZVPP

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	0.098
2	C	-0.139
3	H	0.109
4	Cl	-0.113
5	C	-0.027
6	H	0.052
7	H	0.071
8	C	-0.060
9	H	0.083
10	H	0.079
11	H	0.086
12	C	-0.239

	x	y	z	Total
	1.935	0.477	-0.040	1.994
CHELPG
AIM
ESP

	x	y	z
x	13.260	0.050	0.552
y	0.050	7.640	-0.456
z	0.552	-0.456	7.340

<r²>	237.959
(<r²>)^1/2	15.426

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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