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	hartrees
Energy at 0K	-616.761805
Energy at 298.15K	-616.769115
Nuclear repulsion energy	207.717530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3106	15.97
2	A	3206	3043	4.05
3	A	3197	3035	9.31
4	A	3183	3022	10.43
5	A	3135	2976	25.44
6	A	3114	2956	5.73
7	A	3069	2913	16.08
8	A	1758	1669	5.17
9	A	1512	1435	2.83
10	A	1498	1422	12.19
11	A	1475	1400	2.66
12	A	1379	1309	1.54
13	A	1353	1284	32.75
14	A	1335	1267	11.10
15	A	1279	1214	0.11
16	A	1206	1145	0.08
17	A	1151	1092	4.01
18	A	1056	1003	7.21
19	A	1043	990	10.92
20	A	1015	963	5.17
21	A	955	907	40.77
22	A	916	870	15.94
23	A	830	788	5.42
24	A	688	653	27.06
25	A	672	638	12.96
26	A	455	432	2.08
27	A	358	340	0.41
28	A	248	235	1.81
29	A	136	129	2.27
30	A	77	73	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.235	-1.301	-0.404
C2	1.419	-0.419	0.209
H3	3.176	0.543	-0.462
C4	2.668	-0.391	-0.242
H5	0.294	0.853	1.510
C6	0.581	0.797	0.454
H7	-1.222	1.786	-0.226
H8	-0.452	0.756	-1.451
C9	-0.681	0.854	-0.391
H10	0.945	-1.374	0.420
H11	1.163	1.698	0.231
Cl12	-1.827	-0.471	0.011

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1103	1.8466	1.0843	4.1179	3.4900	5.4243	4.3499	4.4700	2.4349	3.7009	5.1461
C2	2.1103		2.1128	1.3285	2.1391	1.4963	3.4673	2.7637	2.5279	1.0872	2.1328	3.2521
H3	1.8466	2.1128		1.0864	3.5060	2.7634	4.5760	3.7668	3.8704	3.0714	2.4224	5.1265
C4	1.0843	1.3285	1.0864		3.2025	2.5002	4.4577	3.5377	3.5765	2.0914	2.6187	4.5028
H5	4.1179	2.1391	3.5060	3.2025		1.0958	2.4867	3.0558	2.1366	2.5641	1.7621	2.9152
C6	3.4900	1.4963	2.7634	2.5002	1.0958		2.1663	2.1683	1.5204	2.2015	1.0959	2.7573
H7	5.4243	3.4673	4.5760	4.4577	2.4867	2.1663		1.7757	1.0896	3.8855	2.4296	2.3484
H8	4.3499	2.7637	3.7668	3.5377	3.0558	2.1683	1.7757		1.0895	3.1606	2.5156	2.3522
C9	4.4700	2.5279	3.8704	3.5765	2.1366	1.5204	1.0896	1.0895		2.8751	2.1213	1.7970
H10	2.4349	1.0872	3.0714	2.0914	2.5641	2.2015	3.8855	3.1606	2.8751		3.0862	2.9436
H11	3.7009	2.1328	2.4224	2.6187	1.7621	1.0959	2.4296	2.5156	2.1213	3.0862		3.7002
Cl12	5.1461	3.2521	5.1265	4.5028	2.9152	2.7573	2.3484	2.3522	1.7970	2.9436	3.7002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.670	H1	C4	H3	116.583
C2	C4	H3	121.746	C2	C6	H5	110.272
C2	C6	C9	113.855	C2	C6	H11	109.763
C4	C2	C6	124.418	C4	C2	H10	119.597
H5	C6	C9	108.416	H5	C6	H11	107.030
C6	C2	H10	115.985	C6	C9	H7	111.128
C6	C9	H8	111.294	C6	C9	Cl12	112.167
H7	C9	H8	109.154	H7	C9	Cl12	106.293
H8	C9	Cl12	106.565	C9	C6	H11	107.240

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

using model chemistry: B1B95/6-31G*

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	0.164
2	C	-0.072
3	H	0.154
4	C	-0.370
5	H	0.192
6	C	-0.360
7	H	0.214
8	H	0.218
9	C	-0.407
10	H	0.176
11	H	0.176
12	Cl	-0.084

	x	y	z	Total
	1.342	1.513	-0.287	2.042
CHELPG
AIM
ESP

	x	y	z
x	10.019	0.365	-1.092
y	0.365	7.290	-0.151
z	-1.092	-0.151	5.202

<r²>	197.637
(<r²>)^1/2	14.058

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

using model chemistry: B1B95/6-31G*

States and conformations

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