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	hartrees
Energy at 0K	-612.066337
Energy at 298.15K	-612.073936
Nuclear repulsion energy	207.429112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3060	17.38
2	A	3345	3019	5.52
3	A	3345	3019	1.63
4	A	3311	2989	9.66
5	A	3283	2963	18.60
6	A	3248	2932	5.19
7	A	3208	2895	14.16
8	A	1859	1678	5.53
9	A	1645	1485	8.41
10	A	1638	1478	11.72
11	A	1617	1460	3.99
12	A	1504	1357	7.34
13	A	1467	1324	17.06
14	A	1466	1323	17.33
15	A	1398	1262	1.46
16	A	1319	1190	0.51
17	A	1240	1119	1.91
18	A	1176	1061	3.19
19	A	1120	1011	67.06
20	A	1108	1000	14.03
21	A	1063	960	3.88
22	A	988	891	22.91
23	A	870	785	2.39
24	A	737	666	17.27
25	A	672	606	48.09
26	A	498	449	2.33
27	A	396	357	0.85
28	A	272	246	2.18
29	A	134	121	2.55
30	A	81	73	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	3.210	-1.300	-0.422
C2	1.423	-0.425	0.216
H3	3.160	0.523	-0.472
C4	2.654	-0.399	-0.249
H5	0.282	0.840	1.513
C6	0.589	0.805	0.474
H7	-1.201	1.782	-0.276
H8	-0.414	0.724	-1.450
C9	-0.663	0.859	-0.412
H10	0.946	-1.364	0.431
H11	1.175	1.696	0.268
Cl12	-1.834	-0.467	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0892	1.8240	1.0730	4.1106	3.4787	5.3832	4.2757	4.4340	2.4197	3.6870	5.1305
C2	2.0892		2.0949	1.3158	2.1414	1.5085	3.4644	2.7332	2.5290	1.0743	2.1364	3.2635
H3	1.8240	2.0949		1.0748	3.5105	2.7536	4.5438	3.7104	3.8383	3.0452	2.4219	5.1142
C4	1.0730	1.3158	1.0748		3.2037	2.4968	4.4295	3.4805	3.5512	2.0756	2.6159	4.4959
H5	4.1106	2.1414	3.5105	3.2037		1.0843	2.5076	3.0463	2.1445	2.5436	1.7548	2.9043
C6	3.4787	1.5085	2.7536	2.4968	1.0843		2.1732	2.1714	1.5349	2.1985	1.0856	2.7755
H7	5.3832	3.4644	4.5438	4.4295	2.5076	2.1732		1.7664	1.0772	3.8740	2.4392	2.3546
H8	4.2757	2.7332	3.7104	3.4805	3.0463	2.1714	1.7664		1.0767	3.1218	2.5340	2.3624
C9	4.4340	2.5290	3.8383	3.5512	2.1445	1.5349	1.0772	1.0767		2.8707	2.1309	1.8197
H10	2.4197	1.0743	3.0452	2.0756	2.5436	2.1985	3.8740	3.1218	2.8707		3.0726	2.9507
H11	3.6870	2.1364	2.4219	2.6159	1.7548	1.0856	2.4392	2.5340	2.1309	3.0726		3.7145
Cl12	5.1305	3.2635	5.1142	4.4959	2.9043	2.7755	2.3546	2.3624	1.8197	2.9507	3.7145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.658	H1	C4	H3	116.261
C2	C4	H3	122.081	C2	C6	H5	110.283
C2	C6	C9	112.394	C2	C6	H11	109.811
C4	C2	C6	124.117	C4	C2	H10	120.215
H5	C6	C9	108.705	H5	C6	H11	107.933
C6	C2	H10	115.667	C6	C9	H7	111.407
C6	C9	H8	111.286	C6	C9	Cl12	111.374
H7	C9	H8	110.192	H7	C9	Cl12	105.878
H8	C9	Cl12	106.458	C9	C6	H11	107.578

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

using model chemistry: HF/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	CHELPG
1	H	0.218	0.182
2	C	-0.213	-0.092
3	H	0.205	0.183
4	C	-0.414	-0.451
5	H	0.250	0.015
6	C	-0.486	0.112
7	H	0.262	0.093
8	H	0.268	0.095
9	C	-0.465	-0.044
10	H	0.251	0.118
11	H	0.235	0.022
12	Cl	-0.111	-0.232

	x	y	z	Total
	1.599	1.690	-0.384	2.358
CHELPG	1.646	1.742	-0.420	2.433
AIM
ESP

	x	y	z
x	9.522	0.556	-1.330
y	0.556	6.748	-0.192
z	-1.330	-0.192	4.652

<r²>	198.381
(<r²>)^1/2	14.085

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

using model chemistry: HF/3-21G*

States and conformations

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