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	hartrees
Energy at 0K	-615.098546
Energy at 298.15K	-615.105908
HF Energy	-615.098546
Nuclear repulsion energy	201.857701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3050	11.20
2	A	3305	2996	7.57
3	A	3228	2925	53.25
4	A	3222	2921	58.91
5	A	3194	2895	4.58
6	A	3161	2865	28.95
7	A	3156	2861	36.29
8	A	1840	1668	19.84
9	A	1622	1470	5.60
10	A	1613	1462	5.91
11	A	1603	1453	2.94
12	A	1536	1392	1.48
13	A	1480	1341	4.09
14	A	1429	1295	9.39
15	A	1408	1276	10.33
16	A	1359	1232	9.90
17	A	1226	1111	1.14
18	A	1192	1080	5.01
19	A	1096	994	8.69
20	A	1075	974	45.66
21	A	969	879	0.97
22	A	923	837	3.57
23	A	889	805	54.78
24	A	819	743	12.22
25	A	475	431	2.29
26	A	405	367	3.77
27	A	313	283	0.31
28	A	215	195	0.23
29	A	179	162	0.29
30	A	110	100	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.261	-0.811	1.100
C2	0.390	0.000	0.407
H3	-0.614	1.253	-0.942
Cl4	-2.249	-0.194	-0.025
C5	-0.653	0.451	-0.236
H6	1.755	1.382	-0.461
H7	2.126	0.933	1.177
C8	1.777	0.544	0.226
H9	3.759	-0.100	-0.363
H10	2.813	-1.353	0.411
H11	2.465	-0.893	-1.242
C12	2.763	-0.514	-0.273

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0744	3.0319	2.8179	2.0525	3.0782	2.5549	2.2138	3.8582	2.6991	3.2178	2.8693
C2	1.0744		2.0968	2.6807	1.3059	2.1271	2.1162	1.5012	3.4578	2.7757	2.7976	2.5212
H3	3.0319	2.0968		2.3681	1.0687	2.4206	3.4789	2.7538	4.6145	4.5131	3.7653	3.8693
Cl4	2.8179	2.6807	2.3681		1.7340	4.3245	4.6751	4.1008	6.0183	5.2109	4.9185	5.0276
C5	2.0525	1.3059	1.0687	1.7340		2.5913	3.1554	2.4758	4.4488	3.9612	3.5419	3.5499
H6	3.0782	2.1271	2.4206	4.3245	2.5913		1.7390	1.0831	2.4947	3.0594	2.5075	2.1548
H7	2.5549	2.1162	3.4789	4.6751	3.1554	1.7390		1.0856	2.4710	2.5075	3.0502	2.1449
C8	2.2138	1.5012	2.7538	4.1008	2.4758	1.0831	1.0856		2.1657	2.1700	2.1666	1.5293
H9	3.8582	3.4578	4.6145	6.0183	4.4488	2.4947	2.4710	2.1657		1.7505	1.7540	1.0829
H10	2.6991	2.7757	4.5131	5.2109	3.9612	3.0594	2.5075	2.1700	1.7505		1.7508	1.0838
H11	3.2178	2.7976	3.7653	4.9185	3.5419	2.5075	3.0502	2.1666	1.7540	1.7508		1.0827
C12	2.8693	2.5212	3.8693	5.0276	3.5499	2.1548	2.1449	1.5293	1.0829	1.0838	1.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	118.822	H1	C2	C8	117.564
C2	C5	H3	123.707	C2	C5	Cl4	123.113
C2	C8	H6	109.729	C2	C8	H7	108.716
C2	C8	C12	112.592	H3	C5	Cl4	113.179
C5	C2	C8	123.612	H6	C8	H7	106.611
H6	C8	C12	109.967	H7	C8	C12	109.036
C8	C12	H9	110.852	C8	C12	H10	111.136
C8	C12	H11	110.925	H9	C12	H10	107.785
H9	C12	H11	108.181	H10	C12	H11	107.825

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

using model chemistry: HF/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	0.070
2	C	-0.132
3	H	0.075
4	Cl	-0.121
5	C	0.015
6	H	0.041
7	H	0.043
8	C	0.001
9	H	0.061
10	H	0.051
11	H	0.058
12	C	-0.163

	x	y	z	Total
	2.180	0.533	-0.038	2.245
CHELPG
AIM
ESP

	x	y	z
x	12.271	-0.057	0.637
y	-0.057	7.241	-0.425
z	0.637	-0.425	7.027

<r²>	235.920
(<r²>)^1/2	15.360

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

using model chemistry: HF/Def2TZVPP

States and conformations

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