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	hartrees
Energy at 0K	-616.821584
Energy at 298.15K	-616.828900
Nuclear repulsion energy	207.754898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3100	20.34
2	A	3172	3040	4.46
3	A	3171	3039	12.39
4	A	3144	3014	13.97
5	A	3110	2981	30.57
6	A	3084	2956	7.37
7	A	3043	2917	19.23
8	A	1735	1663	7.42
9	A	1491	1429	3.64
10	A	1479	1418	15.30
11	A	1459	1399	3.58
12	A	1368	1311	0.41
13	A	1346	1290	20.53
14	A	1336	1281	22.63
15	A	1272	1220	0.04
16	A	1201	1151	0.19
17	A	1145	1098	3.55
18	A	1051	1008	8.25
19	A	1035	992	14.10
20	A	1007	965	5.51
21	A	943	904	47.74
22	A	911	873	17.21
23	A	824	790	6.01
24	A	676	648	27.77
25	A	667	640	17.23
26	A	453	434	2.31
27	A	356	341	0.53
28	A	249	239	1.68
29	A	140	134	1.94
30	A	76	73	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	3.238	-1.296	-0.406
C2	1.420	-0.420	0.203
H3	3.180	0.549	-0.444
C4	2.671	-0.388	-0.238
H5	0.289	0.835	1.510
C6	0.580	0.791	0.455
H7	-1.217	1.784	-0.232
H8	-0.450	0.748	-1.452
C9	-0.676	0.854	-0.393
H10	0.947	-1.379	0.399
H11	1.162	1.695	0.248
Cl12	-1.831	-0.468	0.013

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1071	1.8459	1.0836	4.1116	3.4866	5.4184	4.3444	4.4656	2.4292	3.6994	5.1524
C2	2.1071		2.1106	1.3262	2.1362	1.4950	3.4643	2.7571	2.5248	1.0869	2.1316	3.2568
H3	1.8459	2.1106		1.0860	3.5016	2.7619	4.5725	3.7735	3.8693	3.0680	2.4228	5.1334
C4	1.0836	1.3262	1.0860		3.1974	2.4978	4.4530	3.5362	3.5734	2.0876	2.6179	4.5089
H5	4.1116	2.1362	3.5016	3.1974		1.0948	2.4899	3.0536	2.1336	2.5623	1.7588	2.9031
C6	3.4866	1.4950	2.7619	2.4978	1.0948		2.1653	2.1684	1.5176	2.2007	1.0950	2.7553
H7	5.4184	3.4643	4.5725	4.4530	2.4899	2.1653		1.7748	1.0877	3.8837	2.4280	2.3467
H8	4.3444	2.7571	3.7735	3.5362	3.0536	2.1684	1.7748		1.0878	3.1469	2.5273	2.3512
C9	4.4656	2.5248	3.8693	3.5734	2.1336	1.5176	1.0877	1.0878		2.8720	2.1208	1.8011
H10	2.4292	1.0869	3.0680	2.0876	2.5623	2.2007	3.8837	3.1469	2.8720		3.0851	2.9487
H11	3.6994	2.1316	2.4228	2.6179	1.7588	1.0950	2.4280	2.5273	2.1208	3.0851		3.6997
Cl12	5.1524	3.2568	5.1334	4.5089	2.9031	2.7553	2.3467	2.3512	1.8011	2.9487	3.6997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.625	H1	C4	H3	116.598
C2	C4	H3	121.777	C2	C6	H5	110.187
C2	C6	C9	113.865	C2	C6	H11	109.809
C4	C2	C6	124.484	C4	C2	H10	119.472
H5	C6	C9	108.423	H5	C6	H11	106.862
C6	C2	H10	116.044	C6	C9	H7	111.355
C6	C9	H8	111.595	C6	C9	Cl12	111.964
H7	C9	H8	109.332	H7	C9	Cl12	105.998
H8	C9	Cl12	106.319	C9	C6	H11	107.425

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

using model chemistry: B1B95/6-311G*

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	0.217
2	C	-0.151
3	H	0.207
4	C	-0.435
5	H	0.254
6	C	-0.499
7	H	0.271
8	H	0.274
9	C	-0.498
10	H	0.228
11	H	0.232
12	Cl	-0.098

	x	y	z	Total
	1.441	1.533	-0.277	2.122
CHELPG
AIM
ESP

	x	y	z
x	10.742	0.493	-0.971
y	0.493	7.736	-0.191
z	-0.971	-0.191	5.751

<r²>	198.380
(<r²>)^1/2	14.085

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

using model chemistry: B1B95/6-311G*

States and conformations

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