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	hartrees
Energy at 0K	-613.770999
Energy at 298.15K	-613.778173
Nuclear repulsion energy	209.161389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3128	10.18
2	A	3179	3068	6.28
3	A	3161	3050	9.56
4	A	3156	3046	3.17
5	A	3144	3033	4.29
6	A	3124	3014	6.78
7	A	3057	2950	9.08
8	A	1709	1649	0.91
9	A	1557	1503	5.30
10	A	1551	1496	7.86
11	A	1510	1457	9.71
12	A	1464	1413	12.09
13	A	1369	1321	1.90
14	A	1360	1313	0.57
15	A	1257	1213	15.39
16	A	1208	1166	34.35
17	A	1111	1072	4.29
18	A	1070	1033	21.79
19	A	1043	1006	15.73
20	A	1011	976	16.66
21	A	986	951	47.39
22	A	875	844	12.69
23	A	716	690	39.30
24	A	601	580	27.34
25	A	444	428	13.50
26	A	325	314	1.32
27	A	300	289	3.01
28	A	280	270	6.64
29	A	259	250	0.77
30	A	101	98	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.192	-0.858	0.449
C2	1.219	-0.099	0.422
H3	2.448	-0.609	-1.223
C4	2.341	-0.542	-0.144
H5	0.182	0.281	-1.427
C6	0.041	0.384	-0.352
H7	-0.648	1.811	1.121
H8	-1.354	2.037	-0.496
H9	0.339	2.506	-0.189
C10	-0.444	1.774	0.048
H11	1.119	-0.045	1.503
Cl12	-1.425	-0.837	0.025

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1139	1.8469	1.0846	3.7254	3.4803	4.7243	5.4719	4.4562	4.5060	2.4632	4.6364
C2	2.1139		2.1161	1.3324	2.1544	1.4901	2.7607	3.4682	2.8162	2.5322	1.0869	2.7739
H3	1.8469	2.1161		1.0863	2.4435	2.7459	4.5757	4.6893	3.9007	3.9565	3.0849	4.0756
C4	1.0846	1.3324	1.0863		2.6428	2.4879	4.0088	4.5199	3.6465	3.6267	2.1102	3.7808
H5	3.7254	2.1544	2.4435	2.6428		1.0896	3.0860	2.5124	2.5510	2.1899	3.0941	2.4367
C6	3.4803	1.4901	2.7459	2.4879	1.0896		2.1633	2.1682	2.1486	1.5252	2.1883	1.9444
H7	4.7243	2.7607	4.5757	4.0088	3.0860	2.1633		1.7789	1.7817	1.0936	2.5914	2.9690
H8	5.4719	3.4682	4.6893	4.5199	2.5124	2.1682	1.7789		1.7832	1.0927	3.8018	2.9220
H9	4.4562	2.8162	3.9007	3.6465	2.5510	2.1486	1.7817	1.7832		1.0970	3.1593	3.7854
C10	4.5060	2.5322	3.9565	3.6267	2.1899	1.5252	1.0936	1.0927	1.0970		2.8057	2.7894
H11	2.4632	1.0869	3.0849	2.1102	3.0941	2.1883	2.5914	3.8018	3.1593	2.8057		3.0473
Cl12	4.6364	2.7739	4.0756	3.7808	2.4367	1.9444	2.9690	2.9220	3.7854	2.7894	3.0473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.662	H1	C4	H3	116.596
C2	C4	H3	121.741	C2	C6	H5	112.327
C2	C6	C10	114.226	C2	C6	Cl12	106.990
C4	C2	C6	123.539	C4	C2	H11	121.101
H5	C6	C10	112.693	H5	C6	Cl12	103.232
C6	C2	H11	115.344	C6	C10	H7	110.304
C6	C10	H8	110.746	C6	C10	H9	108.947
H7	C10	H8	108.913	H7	C10	H9	108.850
H8	C10	H9	109.047	C10	C6	Cl12	106.390

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

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.201	0.177
2	C	-0.112	-0.161
3	H	0.193	0.172
4	C	-0.359	-0.362
5	H	0.253	0.138
6	C	-0.413	0.133
7	H	0.216	0.155
8	H	0.220	0.148
9	H	0.210	0.146
10	C	-0.530	-0.455
11	H	0.208	0.174
12	Cl	-0.088	-0.265

	x	y	z	Total
	2.295	1.902	-0.368	3.003
CHELPG
AIM
ESP	2.366	1.927	-0.407	3.079

	x	y	z
x	10.050	-0.051	-0.658
y	-0.051	6.198	-0.017
z	-0.658	-0.017	5.804

<r²>	179.097
(<r²>)^1/2	13.383

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

using model chemistry: B3LYP/3-21G

States and conformations

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