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	hartrees
Energy at 0K	-616.917439
Energy at 298.15K	-616.924732
HF Energy	-616.917439
Nuclear repulsion energy	206.571408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3106	12.87
2	A	3146	3044	2.60
3	A	3140	3038	6.38
4	A	3126	3025	9.76
5	A	3085	2985	20.86
6	A	3047	2948	7.48
7	A	3013	2915	15.70
8	A	1705	1650	10.22
9	A	1487	1438	3.17
10	A	1474	1426	13.23
11	A	1457	1410	2.71
12	A	1362	1317	3.16
13	A	1328	1285	8.13
14	A	1319	1276	28.85
15	A	1261	1220	0.51
16	A	1182	1144	0.13
17	A	1132	1095	3.88
18	A	1045	1011	12.63
19	A	1028	995	4.79
20	A	996	964	4.48
21	A	959	928	44.08
22	A	902	872	18.36
23	A	816	790	4.05
24	A	669	647	12.30
25	A	648	627	30.58
26	A	456	441	2.39
27	A	354	343	0.49
28	A	246	238	1.76
29	A	121	117	2.09
30	A	81	79	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.255	-1.294	-0.409
C2	1.439	-0.423	0.207
H3	3.192	0.546	-0.460
C4	2.687	-0.388	-0.243
H5	0.300	0.831	1.511
C6	0.590	0.789	0.459
H7	-1.206	1.787	-0.231
H8	-0.448	0.745	-1.449
C9	-0.675	0.853	-0.392
H10	0.972	-1.380	0.415
H11	1.170	1.692	0.247
Cl12	-1.852	-0.465	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1059	1.8422	1.0819	4.1152	3.4920	5.4243	4.3537	4.4780	2.4283	3.7003	5.1907
C2	2.1059		2.1111	1.3272	2.1381	1.5014	3.4746	2.7700	2.5412	1.0844	2.1326	3.2972
H3	1.8422	2.1111		1.0839	3.5112	2.7696	4.5750	3.7772	3.8791	3.0661	2.4287	5.1655
C4	1.0819	1.3272	1.0839		3.2035	2.5052	4.4594	3.5454	3.5867	2.0873	2.6207	4.5467
H5	4.1152	2.1381	3.5112	3.2035		1.0928	2.4933	3.0551	2.1389	2.5579	1.7599	2.9261
C6	3.4920	1.5014	2.7696	2.5052	1.0928		2.1671	2.1727	1.5258	2.2029	1.0936	2.7816
H7	5.4243	3.4746	4.5750	4.4594	2.4933	2.1671		1.7731	1.0863	3.8972	2.4253	2.3552
H8	4.3537	2.7700	3.7772	3.5454	3.0551	2.1727	1.7731		1.0864	3.1636	2.5281	2.3598
C9	4.4780	2.5412	3.8791	3.5867	2.1389	1.5258	1.0863	1.0864		2.8896	2.1247	1.8130
H10	2.4283	1.0844	3.0661	2.0873	2.5579	2.2029	3.8972	3.1636	2.8896		3.0826	2.9958
H11	3.7003	2.1326	2.4287	2.6207	1.7599	1.0936	2.4253	2.5281	2.1247	3.0826		3.7202
Cl12	5.1907	3.2972	5.1655	4.5467	2.9261	2.7816	2.3552	2.3598	1.8130	2.9958	3.7202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.559	H1	C4	H3	116.540
C2	C4	H3	121.901	C2	C6	H5	110.011
C2	C6	C9	114.158	C2	C6	H11	109.530
C4	C2	C6	124.550	C4	C2	H10	119.545
H5	C6	C9	108.404	H5	C6	H11	107.212
C6	C2	H10	115.904	C6	C9	H7	111.003
C6	C9	H8	111.453	C6	C9	Cl12	112.560
H7	C9	H8	109.397	H7	C9	Cl12	105.917
H8	C9	Cl12	106.244	C9	C6	H11	107.268

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.357
2	C	-0.137
3	H	0.152
4	C	-0.926
5	H	0.218
6	C	0.005
7	H	0.171
8	H	0.196
9	C	-0.193
10	H	0.350
11	H	0.113
12	Cl	-0.306

	x	y	z	Total
	1.299	1.530	-0.249	2.023
CHELPG
AIM
ESP

	x	y	z
x	12.591	0.233	-0.633
y	0.233	9.211	-0.059
z	-0.633	-0.059	8.061

<r²>	201.465
(<r²>)^1/2	14.194

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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