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	hartrees
Energy at 0K	-616.801041
Energy at 298.15K	-616.808216
Nuclear repulsion energy	213.094498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3105	9.10
2	A	3154	3033	4.34
3	A	3139	3019	9.01
4	A	3134	3014	11.98
5	A	3117	2998	15.62
6	A	3098	2979	1.00
7	A	3042	2925	13.43
8	A	1711	1646	2.85
9	A	1486	1429	1.75
10	A	1479	1422	9.54
11	A	1452	1396	9.77
12	A	1402	1348	7.29
13	A	1331	1280	1.72
14	A	1313	1263	1.40
15	A	1250	1202	18.97
16	A	1195	1149	11.32
17	A	1108	1065	2.44
18	A	1040	1000	37.34
19	A	1027	987	5.73
20	A	978	941	8.94
21	A	961	924	38.29
22	A	874	840	8.52
23	A	722	695	35.28
24	A	635	610	14.00
25	A	457	440	5.90
26	A	316	304	1.32
27	A	301	289	1.44
28	A	279	269	4.79
29	A	246	237	0.22
30	A	105	101	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.188	-0.778	0.427
C2	1.193	-0.108	0.425
H3	2.427	-0.511	-1.235
C4	2.324	-0.484	-0.155
H5	0.153	0.255	-1.395
C6	-0.013	0.340	-0.323
H7	-0.670	1.813	1.113
H8	-1.369	2.011	-0.500
H9	0.323	2.452	-0.206
C10	-0.465	1.739	0.044
H11	1.108	-0.096	1.508
Cl12	-1.376	-0.828	0.020

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1042	1.8474	1.0827	3.6876	3.4733	4.6979	5.4232	4.3639	4.4534	2.4413	4.5826
C2	2.1042		2.1069	1.3255	2.1275	1.4888	2.7636	3.4518	2.7770	2.5120	1.0864	2.6988
H3	1.8474	2.1069		1.0846	2.4046	2.7411	4.5286	4.6170	3.7772	3.8819	3.0716	4.0174
C4	1.0827	1.3255	1.0846		2.6069	2.4845	3.9813	4.4707	3.5534	3.5728	2.0968	3.7206
H5	3.6876	2.1275	2.4046	2.6069		1.0889	3.0658	2.4912	2.5044	2.1587	3.0761	2.3485
C6	3.4733	1.4888	2.7411	2.4845	1.0889		2.1590	2.1591	2.1419	1.5154	2.1906	1.8274
H7	4.6979	2.7636	4.5286	3.9813	3.0658	2.1590		1.7692	1.7711	1.0906	2.6386	2.9442
H8	5.4232	3.4518	4.6170	4.4707	2.4912	2.1591	1.7692		1.7739	1.0897	3.8222	2.8864
H9	4.3639	2.7770	3.7772	3.5534	2.5044	2.1419	1.7711	1.7739		1.0925	3.1701	3.7015
C10	4.4534	2.5120	3.8819	3.5728	2.1587	1.5154	1.0906	1.0897	1.0925		2.8260	2.7243
H11	2.4413	1.0864	3.0716	2.0968	3.0761	2.1906	2.6386	3.8222	3.1701	2.8260		2.9862
Cl12	4.5826	2.6988	4.0174	3.7206	2.3485	1.8274	2.9442	2.8864	3.7015	2.7243	2.9862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.473	H1	C4	H3	116.950
C2	C4	H3	121.577	C2	C6	H5	110.283
C2	C6	C10	113.473	C2	C6	Cl12	108.513
C4	C2	C6	123.866	C4	C2	H11	120.443
H5	C6	C10	110.912	H5	C6	Cl12	104.410
C6	C2	H11	115.682	C6	C10	H7	110.836
C6	C10	H8	110.894	C6	C10	H9	109.363
H7	C10	H8	108.478	H7	C10	H9	108.443
H8	C10	H9	108.765	C10	C6	Cl12	108.812

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

using model chemistry: B3PW91/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	0.118
2	C	-0.076
3	H	0.110
4	C	-0.252
5	H	0.119
6	C	-0.028
7	H	0.102
8	H	0.108
9	H	0.097
10	C	-0.244
11	H	0.127
12	Cl	-0.180

<r²>	173.547
(<r²>)^1/2	13.174

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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