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	hartrees
Energy at 0K	-616.486423
Energy at 298.15K	-616.493371
Nuclear repulsion energy	200.177727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3099	9.65
2	A	3080	3059	7.33
3	A	3044	3023	27.28
4	A	3038	3017	31.43
5	A	2992	2971	10.38
6	A	2969	2948	29.49
7	A	2946	2925	22.52
8	A	1638	1627	24.48
9	A	1454	1444	5.43
10	A	1445	1435	7.13
11	A	1427	1417	3.93
12	A	1358	1348	1.84
13	A	1304	1295	1.77
14	A	1270	1261	4.99
15	A	1253	1244	10.14
16	A	1206	1198	9.04
17	A	1109	1101	0.55
18	A	1052	1045	1.92
19	A	1012	1005	10.83
20	A	929	922	41.15
21	A	888	882	6.55
22	A	813	807	53.16
23	A	785	779	6.89
24	A	739	734	7.60
25	A	428	425	1.94
26	A	368	365	3.17
27	A	282	280	0.27
28	A	194	193	0.13
29	A	161	160	0.24
30	A	99	99	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.287	-0.852	1.104
C2	0.407	-0.012	0.414
H3	-0.632	1.284	-0.936
Cl4	-2.270	-0.194	-0.028
C5	-0.663	0.455	-0.230
H6	1.758	1.403	-0.453
H7	2.149	0.929	1.202
C8	1.789	0.542	0.233
H9	3.794	-0.081	-0.370
H10	2.841	-1.369	0.397
H11	2.484	-0.882	-1.272
C12	2.785	-0.507	-0.284

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0939	3.0939	2.8728	2.0955	3.1102	2.5785	2.2274	3.8815	2.7000	3.2366	2.8781
C2	1.0939		2.1405	2.7187	1.3330	2.1399	2.1310	1.5006	3.4775	2.7869	2.8135	2.5272
H3	3.0939	2.1405		2.3858	1.0898	2.4404	3.5253	2.7888	4.6658	4.5688	3.8095	3.9121
Cl4	2.8728	2.7187	2.3858		1.7444	4.3529	4.7218	4.1333	6.0742	5.2612	4.9620	5.0704
C5	2.0955	1.3330	1.0898	1.7444		2.6091	3.1906	2.4970	4.4911	3.9995	3.5746	3.5796
H6	3.1102	2.1399	2.4404	4.3529	2.6091		1.7653	1.1008	2.5210	3.0947	2.5330	2.1750
H7	2.5785	2.1310	3.5253	4.7218	3.1906	1.7653		1.1037	2.4896	2.5311	3.0838	2.1618
C8	2.2274	1.5006	2.7888	4.1333	2.4970	1.1008	1.1037		2.1841	2.1874	2.1849	1.5356
H9	3.8815	3.4775	4.6658	6.0742	4.4911	2.5210	2.4896	2.1841		1.7759	1.7799	1.0988
H10	2.7000	2.7869	4.5688	5.2612	3.9995	3.0947	2.5311	2.1874	1.7759		1.7746	1.0995
H11	3.2366	2.8135	3.8095	4.9620	3.5746	2.5330	3.0838	2.1849	1.7799	1.7746		1.0985
C12	2.8781	2.5272	3.9121	5.0704	3.5796	2.1750	2.1618	1.5356	1.0988	1.0995	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.091	H1	C2	C8	117.438
C2	C5	H3	123.826	C2	C5	Cl4	123.567
C2	C8	H6	109.731	C2	C8	H7	108.862
C2	C8	C12	112.676	H3	C5	Cl4	112.606
C5	C2	C8	123.466	H6	C8	H7	106.408
H6	C8	C12	110.076	H7	C8	C12	108.880
C8	C12	H9	110.919	C8	C12	H10	111.134
C8	C12	H11	110.993	H9	C12	H10	107.775
H9	C12	H11	108.198	H10	C12	H11	107.678

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.104
2	C	-0.082
3	H	0.114
4	Cl	-0.100
5	C	-0.087
6	H	0.080
7	H	0.095
8	C	-0.135
9	H	0.097
10	H	0.095
11	H	0.101
12	C	-0.281

	x	y	z	Total
	1.884	0.470	-0.045	1.942
CHELPG
AIM
ESP

	x	y	z
x	13.722	0.134	0.544
y	0.134	7.611	-0.585
z	0.544	-0.585	7.232

<r²>	238.809
(<r²>)^1/2	15.453

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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