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	hartrees
Energy at 0K	-40.687468
Energy at 298.15K	-40.694993
Nuclear repulsion energy	90.034662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3065	39.44
2	A	3374	3030	5.55
3	A	3372	3028	30.94
4	A	3331	2991	23.68
5	A	3304	2967	59.60
6	A	3281	2946	17.37
7	A	3234	2904	39.06
8	A	1863	1673	6.91
9	A	1621	1455	0.88
10	A	1609	1445	13.62
11	A	1572	1411	3.84
12	A	1488	1336	4.19
13	A	1454	1305	70.70
14	A	1419	1274	8.23
15	A	1368	1229	0.18
16	A	1281	1150	0.32
17	A	1219	1095	3.54
18	A	1144	1028	21.07
19	A	1108	995	4.11
20	A	1071	961	8.40
21	A	1059	951	61.98
22	A	963	864	17.36
23	A	875	786	2.18
24	A	720	647	47.94
25	A	715	642	17.06
26	A	479	430	2.30
27	A	379	340	0.56
28	A	263	236	2.09
29	A	132	118	2.43
30	A	84	76	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	3.050	-1.105	-0.405
C2	1.136	-0.436	0.211
H3	2.800	0.725	-0.436
C4	2.394	-0.259	-0.236
H5	-0.127	0.709	1.523
C6	0.172	0.705	0.474
H7	-1.710	1.538	-0.233
H8	-0.859	0.566	-1.448
C9	-1.096	0.658	-0.394
H10	0.774	-1.438	0.398
H11	0.666	1.657	0.270
Cl12	-2.146	-0.761	0.016

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1187	1.8469	1.0834	4.1353	3.5121	5.4472	4.3773	4.5053	2.4365	3.7100	5.2239
C2	2.1187		2.1294	1.3465	2.1513	1.5176	3.4923	2.7822	2.5588	1.0816	2.1459	3.3037
H3	1.8469	2.1294		1.0831	3.5219	2.7815	4.5876	3.8000	3.8969	3.0787	2.4331	5.1836
C4	1.0834	1.3465	1.0831		3.2227	2.5247	4.4805	3.5687	3.6122	2.1015	2.6291	4.5742
H5	4.1353	2.1513	3.5219	3.2227		1.0910	2.5053	3.0634	2.1484	2.5857	1.7601	2.9166
C6	3.5121	1.5176	2.7815	2.5247	1.0910		2.1755	2.1852	1.5367	2.2278	1.0914	2.7800
H7	5.4472	3.4923	4.5876	4.4805	2.5053	2.1755		1.7734	1.0846	3.9275	2.4320	2.3522
H8	4.3773	2.7822	3.8000	3.5687	3.0634	2.1852	1.7734		1.0847	3.1773	2.5430	2.3578
C9	4.5053	2.5588	3.8969	3.6122	2.1484	1.5367	1.0846	1.0847		2.9188	2.1313	1.8118
H10	2.4365	1.0816	3.0787	2.1015	2.5857	2.2278	3.9275	3.1773	2.9188		3.0993	3.0216
H11	3.7100	2.1459	2.4331	2.6291	1.7601	1.0914	2.4320	2.5430	2.1313	3.0993		3.7167
Cl12	5.2239	3.3037	5.1836	4.5742	2.9166	2.7800	2.3522	2.3578	1.8118	3.0216	3.7167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.985	H1	C4	H3	116.957
C2	C4	H3	122.058	C2	C6	H5	110.040
C2	C6	C9	113.808	C2	C6	H11	109.586
C4	C2	C6	123.533	C4	C2	H10	119.473
H5	C6	C9	108.506	H5	C6	H11	107.513
C6	C2	H10	116.994	C6	C9	H7	111.011
C6	C9	H8	111.789	C6	C9	Cl12	111.981
H7	C9	H8	109.676	H7	C9	Cl12	105.857
H8	C9	Cl12	106.253	C9	C6	H11	107.166

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

using model chemistry: HF/CEP-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	0.168
2	C	-0.054
3	H	0.209
4	C	-0.548
5	H	0.115
6	C	-0.187
7	H	0.172
8	H	0.152
9	C	-0.208
10	H	0.274
11	H	0.126
12	Cl	-0.218

	x	y	z	Total
	1.384	1.877	-0.335	2.356
CHELPG
AIM
ESP

	x	y	z
x	10.116	0.923	-1.118
y	0.923	7.040	-0.352
z	-1.118	-0.352	5.308

<r²>	136.832
(<r²>)^1/2	11.698

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

using model chemistry: HF/CEP-31G*

States and conformations

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