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	hartrees
Energy at 0K	-616.727196
Energy at 298.15K	-616.734180
Nuclear repulsion energy	209.160807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3155	13.30
2	A	3071	3076	7.14
3	A	3056	3061	11.98
4	A	3050	3055	14.30
5	A	3028	3033	18.84
6	A	3012	3017	1.82
7	A	2955	2960	16.00
8	A	1645	1648	0.83
9	A	1424	1427	0.93
10	A	1416	1419	7.36
11	A	1396	1398	7.33
12	A	1350	1353	2.61
13	A	1289	1291	3.61
14	A	1267	1269	2.23
15	A	1191	1193	15.42
16	A	1147	1149	18.86
17	A	1065	1066	3.94
18	A	999	1001	29.18
19	A	986	988	6.87
20	A	947	948	6.02
21	A	911	912	24.41
22	A	840	841	8.62
23	A	682	684	27.96
24	A	580	581	23.94
25	A	432	433	12.75
26	A	309	310	1.48
27	A	293	294	2.21
28	A	268	269	6.01
29	A	247	247	0.45
30	A	102	102	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.232	-0.803	0.442
C2	1.218	-0.091	0.429
H3	2.453	-0.573	-1.251
C4	2.357	-0.510	-0.155
H5	0.160	0.265	-1.420
C6	0.002	0.363	-0.330
H7	-0.684	1.851	1.125
H8	-1.397	2.037	-0.515
H9	0.317	2.506	-0.219
C10	-0.476	1.772	0.039
H11	1.141	-0.043	1.528
Cl12	-1.402	-0.850	0.024

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1362	1.8772	1.0994	3.7478	3.5193	4.7794	5.5139	4.4591	4.5323	2.4758	4.6525
C2	2.1362		2.1396	1.3465	2.1595	1.5028	2.8056	3.5003	2.8237	2.5477	1.1030	2.7573
H3	1.8772	2.1396		1.1013	2.4479	2.7807	4.6218	4.7092	3.8873	3.9680	3.1182	4.0697
C4	1.0994	1.3465	1.1013		2.6507	2.5170	4.0567	4.5500	3.6415	3.6426	2.1283	3.7780
H5	3.7478	2.1595	2.4479	2.6507		1.1060	3.1148	2.5260	2.5476	2.1920	3.1218	2.4013
C6	3.5193	1.5028	2.7807	2.5170	1.1060		2.1909	2.1893	2.1690	1.5332	2.2159	1.8886
H7	4.7794	2.8056	4.6218	4.0567	3.1148	2.1909		1.7975	1.7992	1.1082	2.6601	3.0031
H8	5.5139	3.5003	4.7092	4.5500	2.5260	2.1893	1.7975		1.8014	1.1068	3.8644	2.9364
H9	4.4591	2.8237	3.8873	3.6415	2.5476	2.1690	1.7992	1.8014		1.1107	3.1975	3.7782
C10	4.5323	2.5477	3.9680	3.6426	2.1920	1.5332	1.1082	1.1068	1.1107		2.8499	2.7807
H11	2.4758	1.1030	3.1182	2.1283	3.1218	2.2159	2.6601	3.8644	3.1975	2.8499		3.0620
Cl12	4.6525	2.7573	4.0697	3.7780	2.4013	1.8886	3.0031	2.9364	3.7782	2.7807	3.0620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.370	H1	C4	H3	117.076
C2	C4	H3	121.554	C2	C6	H5	110.819
C2	C6	C10	114.094	C2	C6	Cl12	108.250
C4	C2	C6	124.011	C4	C2	H11	120.327
H5	C6	C10	111.278	H5	C6	Cl12	103.515
C6	C2	H11	115.650	C6	C10	H7	111.057
C6	C10	H8	111.020	C6	C10	H9	109.202
H7	C10	H8	108.488	H7	C10	H9	108.353
H8	C10	H9	108.649	C10	C6	Cl12	108.263

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

using model chemistry: BLYP/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	0.010
2	C	0.038
3	H	0.001
4	C	0.056
5	H	0.023
6	C	-0.094
7	H	0.022
8	H	0.020
9	H	0.020
10	C	0.081
11	H	-0.026
12	Cl	-0.151

	x	y	z	Total
	1.582	1.471	-0.277	2.178
CHELPG
AIM
ESP

	x	y	z
x	11.131	-0.367	-0.540
y	-0.367	7.520	0.049
z	-0.540	0.049	7.016

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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