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	hartrees
Energy at 0K	-614.839853
Energy at 298.15K	-614.847062
Nuclear repulsion energy	208.838177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3098	10.04
2	A	3074	3024	5.23
3	A	3069	3019	2.84
4	A	3055	3005	8.48
5	A	3014	2965	21.88
6	A	2993	2944	3.15
7	A	2949	2901	12.03
8	A	1700	1672	8.41
9	A	1421	1398	7.55
10	A	1409	1386	20.18
11	A	1389	1366	8.50
12	A	1316	1294	1.09
13	A	1290	1269	24.18
14	A	1268	1247	6.54
15	A	1228	1208	0.42
16	A	1161	1142	0.68
17	A	1118	1099	4.99
18	A	1027	1010	4.64
19	A	993	977	20.15
20	A	982	966	5.17
21	A	895	881	50.68
22	A	887	872	17.81
23	A	810	797	11.79
24	A	680	669	21.42
25	A	652	642	18.04
26	A	451	444	2.43
27	A	347	341	0.68
28	A	246	242	1.97
29	A	126	124	2.11
30	A	79	77	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	3.215	-1.315	-0.402
C2	1.392	-0.414	0.189
H3	3.181	0.551	-0.395
C4	2.652	-0.394	-0.223
H5	0.282	0.843	1.510
C6	0.573	0.795	0.443
H7	-1.228	1.794	-0.227
H8	-0.449	0.756	-1.463
C9	-0.677	0.857	-0.392
H10	0.886	-1.376	0.352
H11	1.169	1.704	0.234
Cl12	-1.806	-0.472	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1174	1.8662	1.0938	4.1126	3.4843	5.4248	4.3394	4.4567	2.4483	3.7014	5.1077
C2	2.1174		2.1156	1.3260	2.1349	1.4817	3.4511	2.7355	2.4966	1.0989	2.1298	3.2023
H3	1.8662	2.1156		1.0969	3.4814	2.7502	4.5839	3.7893	3.8705	3.0887	2.4031	5.1074
C4	1.0938	1.3260	1.0969		3.1861	2.4855	4.4540	3.5315	3.5603	2.1008	2.6094	4.4646
H5	4.1126	2.1349	3.4814	3.1861		1.1068	2.4899	3.0622	2.1296	2.5750	1.7757	2.8832
C6	3.4843	1.4817	2.7502	2.4855	1.1068		2.1660	2.1628	1.5047	2.1950	1.1065	2.7282
H7	5.4248	3.4511	4.5839	4.4540	2.4899	2.1660		1.7921	1.0991	3.8543	2.4419	2.3512
H8	4.3394	2.7355	3.7893	3.5315	3.0622	2.1628	1.7921		1.0998	3.1020	2.5285	2.3535
C9	4.4567	2.4966	3.8705	3.5603	2.1296	1.5047	1.0991	1.0998		2.8260	2.1247	1.7908
H10	2.4483	1.0989	3.0887	2.1008	2.5750	2.1950	3.8543	3.1020	2.8260		3.0948	2.8595
H11	3.7014	2.1298	2.4031	2.6094	1.7757	1.1065	2.4419	2.5285	2.1247	3.0948		3.6910
Cl12	5.1077	3.2023	5.1074	4.4646	2.8832	2.7282	2.3512	2.3535	1.7908	2.8595	3.6910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.798	H1	C4	H3	116.835
C2	C4	H3	121.365	C2	C6	H5	110.287
C2	C6	C9	113.437	C2	C6	H11	109.907
C4	C2	C6	124.462	C4	C2	H10	119.779
H5	C6	C9	108.307	H5	C6	H11	106.701
C6	C2	H10	115.756	C6	C9	H7	111.631
C6	C9	H8	111.337	C6	C9	Cl12	111.463
H7	C9	H8	109.174	H7	C9	Cl12	106.425
H8	C9	Cl12	106.561	C9	C6	H11	107.951

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

using model chemistry: LSDA/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	0.233
2	C	-0.152
3	H	0.223
4	C	-0.472
5	H	0.277
6	C	-0.557
7	H	0.295
8	H	0.296
9	C	-0.581
10	H	0.244
11	H	0.254
12	Cl	-0.060

	x	y	z	Total
	1.335	1.495	-0.264	2.022
CHELPG
AIM
ESP

	x	y	z
x	11.118	0.433	-0.902
y	0.433	8.064	-0.159
z	-0.902	-0.159	5.914

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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