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	hartrees
Energy at 0K	-615.009791
Energy at 298.15K	-615.017279
HF Energy	-615.009791
Nuclear repulsion energy	213.201298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3416	3069	17.85
2	A	3354	3014	5.77
3	A	3333	2995	17.19
4	A	3314	2977	18.90
5	A	3298	2963	18.06
6	A	3282	2949	15.53
7	A	3216	2889	21.30
8	A	1878	1688	0.93
9	A	1638	1472	1.40
10	A	1633	1467	5.91
11	A	1599	1437	9.46
12	A	1565	1406	2.93
13	A	1463	1315	2.33
14	A	1439	1293	2.30
15	A	1395	1253	43.97
16	A	1301	1169	12.51
17	A	1204	1082	2.93
18	A	1149	1033	36.61
19	A	1131	1016	6.27
20	A	1090	979	53.64
21	A	1063	955	2.28
22	A	942	847	15.68
23	A	786	706	48.90
24	A	690	620	25.75
25	A	489	440	9.39
26	A	348	313	1.58
27	A	330	296	1.14
28	A	308	276	4.04
29	A	274	247	0.24
30	A	106	96	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	3.185	-0.785	0.418
C2	1.199	-0.134	0.425
H3	2.438	-0.498	-1.228
C4	2.327	-0.488	-0.157
H5	0.148	0.248	-1.386
C6	-0.016	0.327	-0.322
H7	-0.642	1.818	1.110
H8	-1.328	2.035	-0.494
H9	0.365	2.428	-0.199
C10	-0.438	1.741	0.049
H11	1.113	-0.142	1.499
Cl12	-1.395	-0.810	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0900	1.8300	1.0749	3.6803	3.4686	4.6805	5.3994	4.3201	4.4327	2.4241	4.5972
C2	2.0900		2.0973	1.3174	2.1283	1.4990	2.7700	3.4548	2.7662	2.5179	1.0774	2.7112
H3	1.8300	2.0973		1.0765	2.4136	2.7427	4.5081	4.5978	3.7316	3.8627	3.0524	4.0423
C4	1.0749	1.3174	1.0765		2.6074	2.4859	3.9677	4.4540	3.5156	3.5581	2.0822	3.7395
H5	3.6803	2.1283	2.4136	2.6074		1.0790	3.0532	2.4834	2.4919	2.1523	3.0666	2.3396
C6	3.4686	1.4990	2.7427	2.4859	1.0790		2.1610	2.1608	2.1396	1.5224	2.1932	1.8194
H7	4.6805	2.7700	4.5081	3.9677	3.0532	2.1610		1.7583	1.7610	1.0838	2.6597	2.9441
H8	5.3994	3.4548	4.5978	4.4540	2.4834	2.1608	1.7583		1.7630	1.0829	3.8299	2.8917
H9	4.3201	2.7662	3.7316	3.5156	2.4919	2.1396	1.7610	1.7630		1.0855	3.1700	3.6923
C10	4.4327	2.5179	3.8627	3.5581	2.1523	1.5224	1.0838	1.0829	1.0855		2.8382	2.7253
H11	2.4241	1.0774	3.0524	2.0822	3.0666	2.1932	2.6597	3.8299	3.1700	2.8382		2.9876
Cl12	4.5972	2.7112	4.0423	3.7395	2.3396	1.8194	2.9441	2.8917	3.6923	2.7253	2.9876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.426	H1	C4	H3	116.548
C2	C4	H3	122.026	C2	C6	H5	110.221
C2	C6	C10	112.889	C2	C6	Cl12	109.197
C4	C2	C6	123.799	C4	C2	H11	120.458
H5	C6	C10	110.495	H5	C6	Cl12	104.748
C6	C2	H11	115.730	C6	C10	H7	110.912
C6	C10	H8	110.944	C6	C10	H9	109.108
H7	C10	H8	108.489	H7	C10	H9	108.541
H8	C10	H9	108.790	C10	C6	Cl12	108.956

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

using model chemistry: HF/6-31G*

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	0.189
2	C	-0.101
3	H	0.182
4	C	-0.388
5	H	0.225
6	C	-0.278
7	H	0.183
8	H	0.190
9	H	0.179
10	C	-0.472
11	H	0.203
12	Cl	-0.114

	x	y	z	Total
	1.912	1.619	-0.343	2.528
CHELPG	2.017	1.632	-0.393	2.624
AIM	-0.208	-0.307	0.093	0.382
ESP	1.987	1.647	-0.382	2.609

	x	y	z
x	9.811	-0.207	-0.788
y	-0.207	6.269	-0.003
z	-0.788	-0.003	6.248

<r²>	174.094
(<r²>)^1/2	13.194

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

using model chemistry: HF/6-31G*

States and conformations

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