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	hartrees
Energy at 0K	-616.386382
Energy at 298.15K	-616.393536
Nuclear repulsion energy	205.570379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3119	16.54
2	A	3099	3048	4.02
3	A	3094	3043	10.35
4	A	3085	3034	11.74
5	A	3033	2983	25.64
6	A	3008	2959	6.64
7	A	2966	2917	16.12
8	A	1685	1657	5.30
9	A	1460	1436	2.38
10	A	1447	1423	12.02
11	A	1426	1402	2.40
12	A	1328	1307	2.18
13	A	1303	1282	31.00
14	A	1285	1264	12.20
15	A	1235	1215	0.23
16	A	1161	1142	0.10
17	A	1112	1094	4.42
18	A	1015	998	3.39
19	A	1003	987	15.73
20	A	981	964	5.53
21	A	900	885	36.64
22	A	882	867	18.02
23	A	804	790	5.90
24	A	653	642	21.77
25	A	647	636	17.63
26	A	444	436	2.34
27	A	346	340	0.43
28	A	241	237	1.96
29	A	122	120	2.30
30	A	82	80	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.276	-1.311	-0.406
C2	1.436	-0.423	0.204
H3	3.219	0.552	-0.447
C4	2.702	-0.394	-0.239
H5	0.302	0.852	1.522
C6	0.591	0.797	0.455
H7	-1.227	1.804	-0.222
H8	-0.459	0.760	-1.465
C9	-0.684	0.862	-0.392
H10	0.952	-1.389	0.402
H11	1.175	1.711	0.232
Cl12	-1.854	-0.472	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1315	1.8639	1.0946	4.1521	3.5200	5.4778	4.3996	4.5163	2.4611	3.7348	5.2141
C2	2.1315		2.1335	1.3418	2.1568	1.5052	3.4974	2.7884	2.5496	1.0980	2.1500	3.2955
H3	1.8639	2.1335		1.0969	3.5322	2.7891	4.6238	3.8214	3.9152	3.1021	2.4456	5.1949
C4	1.0946	1.3418	1.0969		3.2275	2.5211	4.5017	3.5811	3.6144	2.1130	2.6423	4.5634
H5	4.1521	2.1568	3.5322	3.2275		1.1072	2.5068	3.0836	2.1532	2.5884	1.7791	2.9459
C6	3.5200	1.5052	2.7891	2.5211	1.1072		2.1854	2.1880	1.5318	2.2157	1.1074	2.7893
H7	5.4778	3.4974	4.6238	4.5017	2.5068	2.1854		1.7953	1.1007	3.9154	2.4456	2.3725
H8	4.3996	2.7884	3.8214	3.5811	3.0836	2.1880	1.7953		1.1006	3.1771	2.5393	2.3763
C9	4.5163	2.5496	3.9152	3.6144	2.1532	1.5318	1.1007	1.1006		2.8934	2.1363	1.8196
H10	2.4611	1.0980	3.1021	2.1130	2.5884	2.2157	3.9154	3.1771	2.8934		3.1120	2.9772
H11	3.7348	2.1500	2.4456	2.6423	1.7791	1.1074	2.4456	2.5393	2.1363	3.1120		3.7394
Cl12	5.2141	3.2955	5.1949	4.5634	2.9459	2.7893	2.3725	2.3763	1.8196	2.9772	3.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.727	H1	C4	H3	116.536
C2	C4	H3	121.736	C2	C6	H5	110.369
C2	C6	C9	114.175	C2	C6	H11	109.825
C4	C2	C6	124.539	C4	C2	H10	119.672
H5	C6	C9	108.280	H5	C6	H11	106.899
C6	C2	H10	115.788	C6	C9	H7	111.178
C6	C9	H8	111.390	C6	C9	Cl12	112.385
H7	C9	H8	109.288	H7	C9	Cl12	106.030
H8	C9	Cl12	106.304	C9	C6	H11	106.990

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

using model chemistry: PBEPBEultrafine/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	0.155
2	C	-0.045
3	H	0.145
4	C	-0.359
5	H	0.184
6	C	-0.345
7	H	0.206
8	H	0.212
9	C	-0.401
10	H	0.160
11	H	0.167
12	Cl	-0.081

	x	y	z	Total
	1.327	1.491	-0.266	2.013
CHELPG
AIM
ESP

	x	y	z
x	10.462	0.343	-1.065
y	0.343	7.531	-0.132
z	-1.065	-0.132	5.309

<r²>	201.861
(<r²>)^1/2	14.208

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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