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	hartrees
Energy at 0K	-616.828175
Energy at 298.15K	-616.835366
Nuclear repulsion energy	212.551026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3130	8.72
2	A	3188	3055	4.36
3	A	3168	3036	13.52
4	A	3166	3034	6.60
5	A	3151	3019	15.09
6	A	3128	2998	1.18
7	A	3063	2935	13.25
8	A	1726	1654	2.82
9	A	1471	1409	0.99
10	A	1466	1405	11.47
11	A	1447	1387	10.19
12	A	1392	1334	8.35
13	A	1326	1271	1.72
14	A	1306	1251	1.46
15	A	1245	1193	19.74
16	A	1198	1149	12.64
17	A	1118	1071	3.16
18	A	1038	994	38.47
19	A	1018	976	7.74
20	A	975	934	15.72
21	A	967	927	31.11
22	A	882	845	8.16
23	A	723	693	38.11
24	A	638	612	13.34
25	A	461	442	5.76
26	A	319	306	1.40
27	A	304	292	1.29
28	A	282	270	4.89
29	A	249	238	0.27
30	A	101	97	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.200	-0.778	0.431
C2	1.194	-0.108	0.427
H3	2.434	-0.512	-1.242
C4	2.332	-0.484	-0.156
H5	0.155	0.255	-1.402
C6	-0.014	0.341	-0.324
H7	-0.674	1.812	1.119
H8	-1.373	2.015	-0.506
H9	0.329	2.454	-0.206
C10	-0.467	1.741	0.045
H11	1.109	-0.097	1.516
Cl12	-1.379	-0.829	0.020

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1151	1.8587	1.0888	3.7014	3.4860	4.7109	5.4397	4.3698	4.4656	2.4525	4.5978
C2	2.1151		2.1186	1.3329	2.1352	1.4916	2.7668	3.4593	2.7777	2.5149	1.0925	2.7027
H3	1.8587	2.1186		1.0906	2.4105	2.7506	4.5429	4.6285	3.7822	3.8922	3.0883	4.0293
C4	1.0888	1.3329	1.0906		2.6147	2.4922	3.9916	4.4822	3.5559	3.5809	2.1079	3.7310
H5	3.7014	2.1352	2.4105	2.6147		1.0952	3.0768	2.4968	2.5098	2.1653	3.0909	2.3560
C6	3.4860	1.4916	2.7506	2.4922	1.0952		2.1632	2.1634	2.1441	1.5167	2.1999	1.8305
H7	4.7109	2.7668	4.5429	3.9916	3.0768	2.1632		1.7803	1.7817	1.0962	2.6423	2.9459
H8	5.4397	3.4593	4.6285	4.4822	2.4968	2.1634	1.7803		1.7840	1.0952	3.8353	2.8916
H9	4.3698	2.7777	3.7822	3.5559	2.5098	2.1441	1.7817	1.7840		1.0980	3.1752	3.7081
C10	4.4656	2.5149	3.8922	3.5809	2.1653	1.5167	1.0962	1.0952	1.0980		2.8333	2.7272
H11	2.4525	1.0925	3.0883	2.1079	3.0909	2.1999	2.6423	3.8353	3.1752	2.8333		2.9945
Cl12	4.5978	2.7027	4.0293	3.7310	2.3560	1.8305	2.9459	2.8916	3.7081	2.7272	2.9945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.383	H1	C4	H3	117.045
C2	C4	H3	121.571	C2	C6	H5	110.324
C2	C6	C10	113.435	C2	C6	Cl12	108.459
C4	C2	C6	123.755	C4	C2	H11	120.383
H5	C6	C10	110.968	H5	C6	Cl12	104.453
C6	C2	H11	115.849	C6	C10	H7	110.739
C6	C10	H8	110.820	C6	C10	H9	109.127
H7	C10	H8	108.660	H7	C10	H9	108.580
H8	C10	H9	108.865	C10	C6	Cl12	108.768

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

using model chemistry: mPW1PW91/aug-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	-0.363
2	C	1.445
3	H	-0.421
4	C	0.223
5	H	-0.260
6	C	-0.212
7	H	-0.049
8	H	-0.117
9	H	-0.073
10	C	0.508
11	H	-0.529
12	Cl	-0.152

	x	y	z	Total
	1.600	1.512	-0.314	2.224
CHELPG
AIM
ESP

	x	y	z
x	12.186	-0.202	-0.520
y	-0.202	9.355	0.083
z	-0.520	0.083	8.276

<r²>	174.430
(<r²>)^1/2	13.207

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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