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	hartrees
Energy at 0K	-616.451880
Energy at 298.15K	-616.459186
HF Energy	-616.451880
Nuclear repulsion energy	207.360240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3105	14.18
2	A	3198	3039	3.45
3	A	3191	3032	8.63
4	A	3179	3021	9.94
5	A	3128	2972	24.72
6	A	3108	2953	4.93
7	A	3062	2910	15.25
8	A	1754	1667	5.44
9	A	1509	1434	3.36
10	A	1496	1422	13.24
11	A	1473	1400	3.21
12	A	1380	1311	1.24
13	A	1354	1286	35.60
14	A	1330	1264	6.65
15	A	1281	1217	0.11
16	A	1208	1147	0.09
17	A	1151	1094	3.92
18	A	1056	1004	5.55
19	A	1043	991	13.80
20	A	1016	966	5.53
21	A	953	906	43.36
22	A	916	871	16.83
23	A	832	790	5.70
24	A	693	659	26.35
25	A	673	639	13.25
26	A	458	435	2.13
27	A	358	341	0.38
28	A	249	237	1.89
29	A	127	120	2.35
30	A	79	75	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.246	-1.300	-0.404
C2	1.423	-0.420	0.205
H3	3.187	0.549	-0.450
C4	2.677	-0.389	-0.239
H5	0.296	0.849	1.513
C6	0.582	0.795	0.454
H7	-1.222	1.788	-0.228
H8	-0.453	0.751	-1.454
C9	-0.683	0.852	-0.391
H10	0.946	-1.379	0.406
H11	1.163	1.700	0.231
Cl12	-1.833	-0.469	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1142	1.8506	1.0865	4.1229	3.4957	5.4340	4.3586	4.4796	2.4398	3.7074	5.1637
C2	2.1142		2.1169	1.3310	2.1427	1.4980	3.4723	2.7653	2.5313	1.0896	2.1363	3.2622
H3	1.8506	2.1169		1.0886	3.5077	2.7682	4.5851	3.7820	3.8823	3.0778	2.4263	5.1435
C4	1.0865	1.3310	1.0886		3.2053	2.5040	4.4656	3.5466	3.5851	2.0958	2.6230	4.5181
H5	4.1229	2.1427	3.5077	3.2053		1.0985	2.4930	3.0617	2.1406	2.5712	1.7661	2.9190
C6	3.4957	1.4980	2.7682	2.5040	1.0985		2.1694	2.1714	1.5223	2.2043	1.0985	2.7617
H7	5.4340	3.4723	4.5851	4.4656	2.4930	2.1694		1.7798	1.0922	3.8898	2.4302	2.3507
H8	4.3586	2.7653	3.7820	3.5466	3.0617	2.1714	1.7798		1.0922	3.1558	2.5206	2.3550
C9	4.4796	2.5313	3.8823	3.5851	2.1406	1.5223	1.0922	1.0922		2.8750	2.1245	1.7978
H10	2.4398	1.0896	3.0778	2.0958	2.5712	2.2043	3.8898	3.1558	2.8750		3.0917	2.9508
H11	3.7074	2.1363	2.4263	2.6230	1.7661	1.0985	2.4302	2.5206	2.1245	3.0917		3.7056
Cl12	5.1637	3.2622	5.1435	4.5181	2.9190	2.7617	2.3507	2.3550	1.7978	2.9508	3.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.654	H1	C4	H3	116.600
C2	C4	H3	121.746	C2	C6	H5	110.278
C2	C6	C9	113.874	C2	C6	H11	109.769
C4	C2	C6	124.435	C4	C2	H10	119.626
H5	C6	C9	108.443	H5	C6	H11	107.003
C6	C2	H10	115.939	C6	C9	H7	111.073
C6	C9	H8	111.238	C6	C9	Cl12	112.303
H7	C9	H8	109.129	H7	C9	Cl12	106.279
H8	C9	Cl12	106.582	C9	C6	H11	107.207

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: PBE1PBE/6-31G*

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	0.175
2	C	-0.079
3	H	0.165
4	C	-0.393
5	H	0.202
6	C	-0.383
7	H	0.223
8	H	0.227
9	C	-0.430
10	H	0.187
11	H	0.186
12	Cl	-0.080

	x	y	z	Total
	1.349	1.516	-0.289	2.050
CHELPG
AIM
ESP

	x	y	z
x	10.067	0.369	-1.088
y	0.369	7.284	-0.144
z	-1.088	-0.144	5.202

<r²>	198.558
(<r²>)^1/2	14.091

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)