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	hartrees
Energy at 0K	-613.810430
Energy at 298.15K	-613.817812
HF Energy	-613.810430
Nuclear repulsion energy	206.996403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3097	11.63
2	A	3215	3047	4.10
3	A	3209	3042	1.78
4	A	3180	3014	5.81
5	A	3150	2986	14.28
6	A	3131	2968	2.39
7	A	3085	2924	9.93
8	A	1749	1658	5.81
9	A	1543	1462	10.94
10	A	1534	1454	15.80
11	A	1515	1436	5.12
12	A	1402	1329	4.55
13	A	1374	1303	2.63
14	A	1372	1300	18.95
15	A	1312	1244	0.85
16	A	1237	1172	0.63
17	A	1167	1106	2.68
18	A	1073	1017	9.61
19	A	1049	994	3.09
20	A	1019	966	8.14
21	A	1003	950	65.99
22	A	935	886	19.78
23	A	833	790	5.02
24	A	689	653	16.56
25	A	667	633	27.62
26	A	473	448	2.13
27	A	377	358	0.65
28	A	260	246	2.08
29	A	125	119	2.42
30	A	71	67	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.214	-1.322	-0.416
C2	1.415	-0.423	0.217
H3	3.172	0.526	-0.468
C4	2.659	-0.405	-0.246
H5	0.296	0.868	1.519
C6	0.591	0.813	0.464
H7	-1.210	1.800	-0.257
H8	-0.421	0.746	-1.459
C9	-0.673	0.862	-0.404
H10	0.927	-1.371	0.428
H11	1.186	1.707	0.239
Cl12	-1.831	-0.473	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1080	1.8489	1.0845	4.1292	3.4945	5.4168	4.3102	4.4580	2.4381	3.7033	5.1333
C2	2.1080		2.1112	1.3274	2.1480	1.5060	3.4723	2.7472	2.5289	1.0868	2.1426	3.2523
H3	1.8489	2.1112		1.0864	3.5125	2.7596	4.5691	3.7343	3.8601	3.0728	2.4164	5.1244
C4	1.0845	1.3274	1.0864		3.2123	2.5033	4.4539	3.5055	3.5684	2.0944	2.6206	4.4978
H5	4.1292	2.1480	3.5125	3.2123		1.0970	2.5083	3.0658	2.1536	2.5687	1.7712	2.9302
C6	3.4945	1.5060	2.7596	2.5033	1.0970		2.1764	2.1740	1.5336	2.2098	1.0978	2.7784
H7	5.4168	3.4723	4.5691	4.4539	2.5083	2.1764		1.7829	1.0907	3.8843	2.4493	2.3711
H8	4.3102	2.7472	3.7343	3.5055	3.0658	2.1740	1.7829		1.0906	3.1401	2.5280	2.3754
C9	4.4580	2.5289	3.8601	3.5684	2.1536	1.5336	1.0907	1.0906		2.8700	2.1409	1.8162
H10	2.4381	1.0868	3.0728	2.0944	2.5687	2.2098	3.8843	3.1401	2.8700		3.0948	2.9294
H11	3.7033	2.1426	2.4164	2.6206	1.7712	1.0978	2.4493	2.5280	2.1409	3.0948		3.7292
Cl12	5.1333	3.2523	5.1244	4.4978	2.9302	2.7784	2.3711	2.3754	1.8162	2.9294	3.7292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.524	H1	C4	H3	116.788
C2	C4	H3	121.687	C2	C6	H5	110.221
C2	C6	C9	112.598	C2	C6	H11	109.750
C4	C2	C6	124.010	C4	C2	H10	120.010
H5	C6	C9	108.765	H5	C6	H11	107.608
C6	C2	H10	115.976	C6	C9	H7	110.928
C6	C9	H8	110.746	C6	C9	Cl12	111.799
H7	C9	H8	109.638	H7	C9	Cl12	106.627
H8	C9	Cl12	106.939	C9	C6	H11	107.744

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

using model chemistry: wB97X-D/3-21G*

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	0.215
2	C	-0.181
3	H	0.203
4	C	-0.421
5	H	0.249
6	C	-0.488
7	H	0.264
8	H	0.270
9	C	-0.502
10	H	0.237
11	H	0.233
12	Cl	-0.078

	x	y	z	Total
	1.436	1.594	-0.355	2.174
CHELPG
AIM
ESP

	x	y	z
x	9.439	0.458	-1.218
y	0.458	6.898	-0.164
z	-1.218	-0.164	4.746

<r²>	197.700
(<r²>)^1/2	14.061

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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