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	hartrees
Energy at 0K	-616.828944
Energy at 298.15K	-616.835994
HF Energy	-616.828944
Nuclear repulsion energy	211.692711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3123	13.16
2	A	3096	3049	6.55
3	A	3084	3037	13.69
4	A	3077	3030	14.63
5	A	3057	3011	18.64
6	A	3042	2996	0.42
7	A	2985	2939	17.00
8	A	1658	1633	2.85
9	A	1465	1442	1.81
10	A	1456	1434	8.45
11	A	1429	1407	7.70
12	A	1378	1357	5.81
13	A	1310	1290	2.56
14	A	1292	1273	1.69
15	A	1222	1203	17.57
16	A	1169	1151	14.56
17	A	1081	1064	3.10
18	A	1015	1000	29.26
19	A	998	983	11.47
20	A	961	947	6.29
21	A	925	911	36.07
22	A	850	837	8.91
23	A	694	684	33.53
24	A	592	583	22.27
25	A	440	433	11.17
26	A	314	309	1.39
27	A	297	292	2.22
28	A	273	269	6.05
29	A	242	239	0.26
30	A	98	97	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.198	-0.790	0.429
C2	1.202	-0.090	0.427
H3	2.420	-0.562	-1.237
C4	2.329	-0.501	-0.155
H5	0.156	0.259	-1.402
C6	-0.004	0.354	-0.327
H7	-0.676	1.827	1.110
H8	-1.379	2.018	-0.509
H9	0.317	2.472	-0.215
C10	-0.472	1.754	0.039
H11	1.124	-0.044	1.513
Cl12	-1.382	-0.841	0.024

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1145	1.8532	1.0858	3.7022	3.4832	4.7240	5.4513	4.3987	4.4822	2.4559	4.5982
C2	2.1145		2.1152	1.3332	2.1363	1.4906	2.7697	3.4625	2.7856	2.5212	1.0893	2.7213
H3	1.8532	2.1152		1.0877	2.4133	2.7464	4.5607	4.6496	3.8296	3.9181	3.0836	4.0151
C4	1.0858	1.3332	1.0877		2.6184	2.4911	4.0063	4.4973	3.5898	3.6012	2.1078	3.7313
H5	3.7022	2.1363	2.4133	2.6184		1.0916	3.0766	2.5001	2.5162	2.1694	3.0863	2.3684
C6	3.4832	1.4906	2.7464	2.4911	1.0916		2.1647	2.1665	2.1445	1.5206	2.1941	1.8572
H7	4.7240	2.7697	4.5607	4.0063	3.0766	2.1647		1.7764	1.7771	1.0936	2.6269	2.9660
H8	5.4513	3.4625	4.6496	4.4973	2.5001	2.1665	1.7764		1.7805	1.0925	3.8219	2.9083
H9	4.3987	2.7856	3.8296	3.5898	2.5162	2.1445	1.7771	1.7805		1.0960	3.1563	3.7304
C10	4.4822	2.5212	3.9181	3.6012	2.1694	1.5206	1.0936	1.0925	1.0960		2.8199	2.7501
H11	2.4559	1.0893	3.0836	2.1078	3.0863	2.1941	2.6269	3.8219	3.1563	2.8199		3.0219
Cl12	4.5982	2.7213	4.0151	3.7313	2.3684	1.8572	2.9660	2.9083	3.7304	2.7501	3.0219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.545	H1	C4	H3	116.999
C2	C4	H3	121.456	C2	C6	H5	110.700
C2	C6	C10	113.704	C2	C6	Cl12	108.254
C4	C2	C6	123.726	C4	C2	H11	120.610
H5	C6	C10	111.234	H5	C6	Cl12	103.813
C6	C2	H11	115.653	C6	C10	H7	110.741
C6	C10	H8	110.947	C6	C10	H9	109.005
H7	C10	H8	108.694	H7	C10	H9	108.508
H8	C10	H9	108.891	C10	C6	Cl12	108.595

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.253
2	C	-0.168
3	H	0.118
4	C	-0.767
5	H	0.171
6	C	0.586
7	H	0.158
8	H	0.165
9	H	0.179
10	C	-0.567
11	H	0.348
12	Cl	-0.478

	x	y	z	Total
	1.614	1.528	-0.312	2.244
CHELPG
AIM
ESP

	x	y	z
x	12.795	-0.234	-0.464
y	-0.234	9.835	0.099
z	-0.464	0.099	8.637

<r²>	175.653
(<r²>)^1/2	13.253

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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