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	hartrees
Energy at 0K	-616.794473
Energy at 298.15K	-616.801618
Nuclear repulsion energy	212.723210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3134	8.51
2	A	3177	3054	4.76
3	A	3166	3043	11.16
4	A	3158	3035	7.21
5	A	3149	3027	12.45
6	A	3115	2994	4.22
7	A	3059	2941	13.29
8	A	1733	1666	1.34
9	A	1459	1402	0.88
10	A	1452	1396	10.15
11	A	1429	1374	9.27
12	A	1382	1328	5.20
13	A	1320	1269	2.64
14	A	1293	1243	2.12
15	A	1232	1185	19.38
16	A	1191	1145	13.17
17	A	1113	1070	3.99
18	A	1032	992	37.61
19	A	1017	978	5.50
20	A	968	931	6.61
21	A	948	911	29.32
22	A	879	844	7.78
23	A	719	691	35.97
24	A	636	611	13.80
25	A	457	439	6.27
26	A	313	301	1.46
27	A	299	287	1.29
28	A	279	268	4.46
29	A	251	241	0.40
30	A	102	98	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.200	-0.774	0.433
C2	1.193	-0.107	0.426
H3	2.433	-0.505	-1.243
C4	2.331	-0.480	-0.156
H5	0.156	0.255	-1.404
C6	-0.015	0.340	-0.324
H7	-0.678	1.808	1.121
H8	-1.382	2.009	-0.503
H9	0.321	2.458	-0.206
C10	-0.471	1.737	0.045
H11	1.106	-0.095	1.517
Cl12	-1.376	-0.829	0.020

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1154	1.8635	1.0906	3.7017	3.4864	4.7101	5.4423	4.3755	4.4649	2.4542	4.5951
C2	2.1154		2.1173	1.3316	2.1345	1.4906	2.7661	3.4596	2.7816	2.5127	1.0943	2.6992
H3	1.8635	2.1173		1.0926	2.4055	2.7482	4.5408	4.6280	3.7833	3.8880	3.0900	4.0258
C4	1.0906	1.3316	1.0926		2.6131	2.4911	3.9901	4.4833	3.5599	3.5785	2.1089	3.7275
H5	3.7017	2.1345	2.4055	2.6131		1.0973	3.0798	2.5007	2.5131	2.1653	3.0914	2.3561
C6	3.4864	1.4906	2.7482	2.4911	1.0973		2.1637	2.1641	2.1473	1.5146	2.1986	1.8270
H7	4.7101	2.7661	4.5408	3.9901	3.0798	2.1637		1.7811	1.7835	1.0984	2.6385	2.9422
H8	5.4423	3.4596	4.6280	4.4833	2.5007	2.1641	1.7811		1.7862	1.0971	3.8332	2.8858
H9	4.3755	2.7816	3.7833	3.5599	2.5131	2.1473	1.7835	1.7862		1.0998	3.1783	3.7063
C10	4.4649	2.5127	3.8880	3.5785	2.1653	1.5146	1.0984	1.0971	1.0998		2.8302	2.7215
H11	2.4542	1.0943	3.0900	2.1089	3.0914	2.1986	2.6385	3.8332	3.1783	2.8302		2.9895
Cl12	4.5951	2.6992	4.0258	3.7275	2.3561	1.8270	2.9422	2.8858	3.7063	2.7215	2.9895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.388	H1	C4	H3	117.210
C2	C4	H3	121.402	C2	C6	H5	110.210
C2	C6	C10	113.463	C2	C6	Cl12	108.473
C4	C2	C6	123.842	C4	C2	H11	120.455
H5	C6	C10	110.989	H5	C6	Cl12	104.581
C6	C2	H11	115.692	C6	C10	H7	110.788
C6	C10	H8	110.902	C6	C10	H9	109.410
H7	C10	H8	108.435	H7	C10	H9	108.455
H8	C10	H9	108.791	C10	C6	Cl12	108.699

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

using model chemistry: B1B95/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	0.038
2	C	-0.009
3	H	0.029
4	C	0.012
5	H	0.058
6	C	-0.176
7	H	0.046
8	H	0.047
9	H	0.046
10	C	0.025
11	H	0.012
12	Cl	-0.127

	x	y	z	Total
	1.523	1.453	-0.280	2.124
CHELPG
AIM
ESP

	x	y	z
x	10.476	-0.324	-0.602
y	-0.324	7.113	0.008
z	-0.602	0.008	6.780

<r²>	173.777
(<r²>)^1/2	13.182

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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