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	hartrees
Energy at 0K	-616.791730
Energy at 298.15K	-616.799005
Nuclear repulsion energy	207.242362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3127	12.26
2	A	3181	3057	3.31
3	A	3171	3048	7.84
4	A	3152	3030	8.21
5	A	3106	2985	26.11
6	A	3093	2973	3.35
7	A	3046	2928	15.56
8	A	1738	1670	6.62
9	A	1454	1397	2.33
10	A	1442	1386	11.59
11	A	1422	1366	3.39
12	A	1346	1293	1.29
13	A	1310	1259	15.58
14	A	1293	1243	23.41
15	A	1248	1200	0.32
16	A	1172	1127	0.25
17	A	1130	1087	6.21
18	A	1038	998	6.11
19	A	1029	989	12.05
20	A	995	957	3.64
21	A	943	906	33.06
22	A	900	865	14.23
23	A	817	785	6.50
24	A	679	653	25.32
25	A	665	639	12.04
26	A	453	435	2.18
27	A	351	338	0.43
28	A	244	235	1.79
29	A	128	123	2.25
30	A	76	73	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.244	-1.311	-0.397
C2	1.420	-0.418	0.198
H3	3.197	0.551	-0.433
C4	2.680	-0.392	-0.234
H5	0.297	0.846	1.511
C6	0.582	0.796	0.448
H7	-1.232	1.791	-0.214
H8	-0.468	0.762	-1.459
C9	-0.685	0.858	-0.388
H10	0.936	-1.380	0.387
H11	1.166	1.705	0.228
Cl12	-1.831	-0.472	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1162	1.8625	1.0909	4.1204	3.4985	5.4491	4.3823	4.4876	2.4384	3.7152	5.1603
C2	2.1162		2.1198	1.3319	2.1408	1.4961	3.4761	2.7754	2.5301	1.0941	2.1377	3.2570
H3	1.8625	2.1198		1.0932	3.5041	2.7703	4.6050	3.8118	3.8943	3.0845	2.4279	5.1507
C4	1.0909	1.3319	1.0932		3.2021	2.5053	4.4801	3.5699	3.5927	2.0985	2.6267	4.5188
H5	4.1204	2.1408	3.5041	3.2021		1.1023	2.4916	3.0685	2.1385	2.5746	1.7717	2.9171
C6	3.4985	1.4961	2.7703	2.5053	1.1023		2.1723	2.1770	1.5191	2.2061	1.1020	2.7606
H7	5.4491	3.4761	4.6050	4.4801	2.4916	2.1723		1.7871	1.0961	3.8888	2.4400	2.3527
H8	4.3823	2.7754	3.8118	3.5699	3.0685	2.1770	1.7871		1.0966	3.1578	2.5307	2.3565
C9	4.4876	2.5301	3.8943	3.5927	2.1385	1.5191	1.0961	1.0966		2.8703	2.1266	1.8016
H10	2.4384	1.0941	3.0845	2.0985	2.5746	2.2061	3.8888	3.1578	2.8703		3.0977	2.9363
H11	3.7152	2.1377	2.4279	2.6267	1.7717	1.1020	2.4400	2.5307	2.1266	3.0977		3.7106
Cl12	5.1603	3.2570	5.1507	4.5188	2.9171	2.7606	2.3527	2.3565	1.8016	2.9363	3.7106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.405	H1	C4	H3	117.031
C2	C4	H3	121.563	C2	C6	H5	110.026
C2	C6	C9	114.093	C2	C6	H11	109.800
C4	C2	C6	124.618	C4	C2	H10	119.450
H5	C6	C9	108.282	H5	C6	H11	106.978
C6	C2	H10	115.932	C6	C9	H7	111.300
C6	C9	H8	111.648	C6	C9	Cl12	112.196
H7	C9	H8	109.179	H7	C9	Cl12	105.989
H8	C9	Cl12	106.240	C9	C6	H11	107.390

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

using model chemistry: B1B95/cc-pVDZ

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	0.032
2	C	-0.103
3	H	0.020
4	C	0.001
5	H	0.055
6	C	0.008
7	H	0.077
8	H	0.084
9	C	-0.072
10	H	0.015
11	H	0.027
12	Cl	-0.143

	x	y	z	Total
	1.181	1.457	-0.249	1.892
CHELPG
AIM
ESP

	x	y	z
x	10.542	0.342	-0.990
y	0.342	7.694	-0.167
z	-0.990	-0.167	5.571

<r²>	198.694
(<r²>)^1/2	14.096

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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