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	hartrees
Energy at 0K	-616.462433
Energy at 298.15K	-616.469468
Nuclear repulsion energy	211.291727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3130	10.95
2	A	3080	3052	6.14
3	A	3069	3041	15.83
4	A	3067	3039	7.57
5	A	3050	3022	15.74
6	A	3026	2998	2.79
7	A	2974	2947	12.88
8	A	1655	1640	1.45
9	A	1443	1430	2.37
10	A	1435	1422	9.54
11	A	1404	1392	10.68
12	A	1357	1345	9.03
13	A	1289	1277	2.55
14	A	1270	1258	1.63
15	A	1215	1204	20.94
16	A	1160	1149	12.13
17	A	1079	1069	2.72
18	A	1004	995	39.98
19	A	988	979	11.05
20	A	949	940	7.40
21	A	913	905	37.32
22	A	849	841	9.14
23	A	694	687	38.51
24	A	603	597	19.94
25	A	443	439	8.75
26	A	311	308	1.25
27	A	294	291	1.68
28	A	272	269	5.33
29	A	246	244	0.45
30	A	102	101	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.212	-0.785	0.431
C2	1.204	-0.095	0.429
H3	2.433	-0.548	-1.244
C4	2.339	-0.495	-0.156
H5	0.158	0.255	-1.408
C6	-0.007	0.350	-0.326
H7	-0.683	1.828	1.117
H8	-1.384	2.023	-0.514
H9	0.320	2.476	-0.212
C10	-0.473	1.753	0.040
H11	1.122	-0.058	1.521
Cl12	-1.385	-0.839	0.023

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1235	1.8633	1.0918	3.7142	3.4962	4.7405	5.4679	4.4055	4.4919	2.4668	4.6158
C2	2.1235		2.1251	1.3379	2.1427	1.4944	2.7812	3.4742	2.7933	2.5261	1.0960	2.7240
H3	1.8633	2.1251		1.0939	2.4184	2.7574	4.5752	4.6593	3.8304	3.9229	3.0996	4.0334
C4	1.0918	1.3379	1.0939		2.6244	2.4989	4.0188	4.5082	3.5922	3.6056	2.1176	3.7438
H5	3.7142	2.1427	2.4184	2.6244		1.0989	3.0912	2.5100	2.5271	2.1765	3.0997	2.3717
C6	3.4962	1.4944	2.7574	2.4989	1.0989		2.1732	2.1747	2.1534	1.5229	2.2026	1.8536
H7	4.7405	2.7812	4.5752	4.0188	3.0912	2.1732		1.7850	1.7863	1.1000	2.6420	2.9676
H8	5.4679	3.4742	4.6593	4.5082	2.5100	2.1747	1.7850		1.7883	1.0989	3.8403	2.9121
H9	4.4055	2.7933	3.8304	3.5922	2.5271	2.1534	1.7863	1.7883		1.1020	3.1725	3.7352
C10	4.4919	2.5261	3.9229	3.6056	2.1765	1.5229	1.1000	1.0989	1.1020		2.8318	2.7483
H11	2.4668	1.0960	3.0996	2.1176	3.0997	2.2026	2.6420	3.8403	3.1725	2.8318		3.0237
Cl12	4.6158	2.7240	4.0334	3.7438	2.3717	1.8536	2.9676	2.9121	3.7352	2.7483	3.0237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.524	H1	C4	H3	116.974
C2	C4	H3	121.501	C2	C6	H5	110.507
C2	C6	C10	113.688	C2	C6	Cl12	108.427
C4	C2	C6	123.750	C4	C2	H11	120.607
H5	C6	C10	111.192	H5	C6	Cl12	103.942
C6	C2	H11	115.631	C6	C10	H7	110.871
C6	C10	H8	111.050	C6	C10	H9	109.194
H7	C10	H8	108.539	H7	C10	H9	108.430
H8	C10	H9	108.691	C10	C6	Cl12	108.569

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: PBEPBE/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	0.126
2	C	-0.055
3	H	0.117
4	C	-0.199
5	H	0.191
6	C	-0.353
7	H	0.140
8	H	0.146
9	H	0.135
10	C	-0.278
11	H	0.122
12	Cl	-0.091

	x	y	z	Total
	1.724	1.573	-0.296	2.353
CHELPG
AIM
ESP

	x	y	z
x	11.377	-0.151	-0.580
y	-0.151	7.912	0.016
z	-0.580	0.016	7.058

<r²>	176.302
(<r²>)^1/2	13.278

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)