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	hartrees
Energy at 0K	-616.402195
Energy at 298.15K	-616.409336
Nuclear repulsion energy	206.117487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3133	12.55
2	A	3094	3062	3.37
3	A	3083	3051	7.29
4	A	3076	3044	9.09
5	A	3020	2989	22.74
6	A	3002	2971	4.51
7	A	2958	2927	14.47
8	A	1670	1653	5.76
9	A	1428	1413	1.66
10	A	1417	1403	11.34
11	A	1400	1386	2.37
12	A	1306	1292	2.86
13	A	1280	1267	8.96
14	A	1266	1253	29.00
15	A	1216	1203	0.60
16	A	1139	1128	0.17
17	A	1098	1087	5.46
18	A	1009	998	10.30
19	A	1000	990	5.74
20	A	969	959	4.56
21	A	908	898	30.37
22	A	873	864	16.40
23	A	796	788	5.74
24	A	658	651	23.22
25	A	649	642	11.28
26	A	441	436	2.17
27	A	342	339	0.36
28	A	238	236	1.71
29	A	119	118	2.23
30	A	74	73	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.266	-1.310	-0.406
C2	1.431	-0.421	0.202
H3	3.214	0.550	-0.437
C4	2.695	-0.393	-0.237
H5	0.295	0.850	1.519
C6	0.588	0.797	0.454
H7	-1.232	1.797	-0.228
H8	-0.462	0.751	-1.466
C9	-0.685	0.859	-0.395
H10	0.942	-1.383	0.394
H11	1.171	1.711	0.234
Cl12	-1.845	-0.472	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1271	1.8609	1.0927	4.1465	3.5143	5.4696	4.3893	4.5066	2.4584	3.7313	5.1966
C2	2.1271		2.1278	1.3379	2.1543	1.5029	3.4925	2.7815	2.5436	1.0964	2.1477	3.2826
H3	1.8609	2.1278		1.0951	3.5265	2.7841	4.6222	3.8218	3.9109	3.0963	2.4436	5.1812
C4	1.0927	1.3379	1.0951		3.2231	2.5171	4.4970	3.5759	3.6079	2.1094	2.6407	4.5484
H5	4.1465	2.1543	3.5265	3.2231		1.1059	2.5066	3.0810	2.1501	2.5825	1.7778	2.9315
C6	3.5143	1.5029	2.7841	2.5171	1.1059		2.1857	2.1885	1.5309	2.2096	1.1060	2.7795
H7	5.4696	3.4925	4.6222	4.4970	2.5066	2.1857		1.7945	1.0992	3.9023	2.4486	2.3631
H8	4.3893	2.7815	3.8218	3.5759	3.0810	2.1885	1.7945		1.0994	3.1598	2.5448	2.3669
C9	4.5066	2.5436	3.9109	3.6079	2.1501	1.5309	1.0992	1.0994		2.8799	2.1367	1.8125
H10	2.4584	1.0964	3.0963	2.1094	2.5825	2.2096	3.9023	3.1598	2.8799		3.1065	2.9573
H11	3.7313	2.1477	2.4436	2.6407	1.7778	1.1060	2.4486	2.5448	2.1367	3.1065		3.7300
Cl12	5.1966	3.2826	5.1812	4.5484	2.9315	2.7795	2.3631	2.3669	1.8125	2.9573	3.7300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.793	H1	C4	H3	116.546
C2	C4	H3	121.660	C2	C6	H5	110.412
C2	C6	C9	113.948	C2	C6	H11	109.887
C4	C2	C6	124.658	C4	C2	H10	119.786
H5	C6	C9	108.180	H5	C6	H11	106.980
C6	C2	H10	115.555	C6	C9	H7	111.352
C6	C9	H8	111.559	C6	C9	Cl12	112.204
H7	C9	H8	109.404	H7	C9	Cl12	105.888
H8	C9	Cl12	106.146	C9	C6	H11	107.152

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.033
3	H	0.113
4	C	-0.335
5	H	0.140
6	C	-0.261
7	H	0.157
8	H	0.162
9	C	-0.204
10	H	0.119
11	H	0.122
12	Cl	-0.172

	x	y	z	Total
	1.252	1.445	-0.249	1.928
CHELPG
AIM
ESP

	x	y	z
x	11.082	0.229	-0.921
y	0.229	7.984	-0.080
z	-0.921	-0.080	6.029

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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