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	hartrees
Energy at 0K	-616.815135
Energy at 298.15K	-616.822512
HF Energy	-616.815135
Nuclear repulsion energy	207.087451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3100	14.65
2	A	3177	3039	9.33
3	A	3172	3034	3.83
4	A	3148	3011	11.20
5	A	3114	2978	26.10
6	A	3090	2955	6.10
7	A	3046	2913	17.23
8	A	1742	1666	8.15
9	A	1492	1427	4.44
10	A	1477	1413	15.07
11	A	1459	1395	4.15
12	A	1371	1311	0.37
13	A	1350	1292	32.65
14	A	1337	1279	9.19
15	A	1276	1221	0.12
16	A	1203	1151	0.09
17	A	1144	1095	3.46
18	A	1062	1015	12.89
19	A	1044	998	7.20
20	A	1012	968	5.16
21	A	974	931	49.34
22	A	915	875	16.68
23	A	830	793	5.31
24	A	684	655	29.72
25	A	679	649	14.59
26	A	461	441	2.30
27	A	365	349	0.43
28	A	256	245	1.72
29	A	131	125	1.88
30	A	80	76	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	3.254	-1.287	-0.418
C2	1.437	-0.428	0.208
H3	3.177	0.562	-0.452
C4	2.682	-0.382	-0.244
H5	0.296	0.827	1.517
C6	0.588	0.783	0.462
H7	-1.201	1.784	-0.244
H8	-0.435	0.729	-1.452
C9	-0.671	0.845	-0.395
H10	0.976	-1.391	0.408
H11	1.170	1.688	0.251
Cl12	-1.850	-0.460	0.012

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1046	1.8508	1.0841	4.1179	3.4878	5.4135	4.3286	4.4665	2.4249	3.6932	5.1885
C2	2.1046		2.1078	1.3250	2.1421	1.5008	3.4728	2.7570	2.5360	1.0867	2.1332	3.2939
H3	1.8508	2.1078		1.0864	3.4994	2.7543	4.5498	3.7512	3.8586	3.0659	2.4064	5.1511
C4	1.0841	1.3250	1.0864		3.2021	2.4981	4.4465	3.5227	3.5739	2.0864	2.6111	4.5403
H5	4.1179	2.1421	3.4994	3.2021		1.0953	2.5026	3.0597	2.1434	2.5714	1.7627	2.9208
C6	3.4878	1.5008	2.7543	2.4981	1.0953		2.1687	2.1716	1.5249	2.2098	1.0959	2.7743
H7	5.4135	3.4728	4.5498	4.4465	2.5026	2.1687		1.7777	1.0888	3.9054	2.4239	2.3508
H8	4.3286	2.7570	3.7512	3.5227	3.0597	2.1716	1.7777		1.0892	3.1539	2.5294	2.3580
C9	4.4665	2.5360	3.8586	3.5739	2.1434	1.5249	1.0888	1.0892		2.8918	2.1253	1.8059
H10	2.4249	1.0867	3.0659	2.0864	2.5714	2.2098	3.9054	3.1539	2.8918		3.0895	3.0024
H11	3.6932	2.1332	2.4064	2.6111	1.7627	1.0959	2.4239	2.5294	2.1253	3.0895		3.7140
Cl12	5.1885	3.2939	5.1511	4.5403	2.9208	2.7743	2.3508	2.3580	1.8059	3.0024	3.7140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.430	H1	C4	H3	117.013
C2	C4	H3	121.557	C2	C6	H5	110.217
C2	C6	C9	113.886	C2	C6	H11	109.479
C4	C2	C6	124.146	C4	C2	H10	119.463
H5	C6	C9	108.660	H5	C6	H11	107.106
C6	C2	H10	116.388	C6	C9	H7	111.043
C6	C9	H8	111.246	C6	C9	Cl12	112.528
H7	C9	H8	109.412	H7	C9	Cl12	105.934
H8	C9	Cl12	106.429	C9	C6	H11	107.237

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

using model chemistry: wB97X-D/6-311G**

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	0.125
2	C	-0.141
3	H	0.114
4	C	-0.224
5	H	0.158
6	C	-0.246
7	H	0.182
8	H	0.181
9	C	-0.302
10	H	0.140
11	H	0.132
12	Cl	-0.119

	x	y	z	Total
	1.475	1.549	-0.293	2.159
CHELPG
AIM
ESP

	x	y	z
x	10.806	0.553	-0.989
y	0.553	7.752	-0.199
z	-0.989	-0.199	5.837

<r²>	199.843
(<r²>)^1/2	14.137

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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