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	hartrees
Energy at 0K	-1072.402557
Energy at 298.15K	-1072.411556
Nuclear repulsion energy	342.856087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3110	1.43
2	A	3159	3048	16.05
3	A	3145	3034	6.47
4	A	3139	3029	4.37
5	A	3123	3013	4.03
6	A	3121	3012	0.52
7	A	3067	2959	9.02
8	A	3054	2947	5.31
9	A	1560	1505	6.71
10	A	1551	1497	10.83
11	A	1538	1484	8.96
12	A	1530	1476	1.76
13	A	1468	1417	10.13
14	A	1409	1359	9.36
15	A	1371	1323	7.65
16	A	1362	1314	5.22
17	A	1292	1247	12.09
18	A	1278	1233	42.27
19	A	1186	1144	18.66
20	A	1141	1101	12.09
21	A	1117	1078	1.12
22	A	1062	1024	4.88
23	A	1016	980	12.88
24	A	973	939	3.21
25	A	919	887	9.55
26	A	801	773	9.62
27	A	688	664	41.81
28	A	574	554	35.49
29	A	433	418	3.00
30	A	396	382	10.16
31	A	329	318	6.23
32	A	259	250	0.42
33	A	238	229	0.58
34	A	149	144	3.35
35	A	121	116	1.83
36	A	73	71	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.204	1.537	-0.143
H2	-2.193	1.519	-1.236
H3	-3.220	1.337	0.205
H4	-1.905	2.536	0.199
C5	-1.230	0.506	0.413
H6	-1.271	0.444	1.501
Cl7	-1.853	-1.232	-0.145
C8	0.202	0.682	-0.099
H9	0.534	1.689	0.185
H10	0.207	0.617	-1.191
C11	1.162	-0.346	0.487
H12	1.250	-0.279	1.570
H13	0.932	-1.359	0.168
Cl14	2.917	0.009	-0.170

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0935	1.0926	1.0975	1.5235	2.1830	2.7909	2.5532	2.7619	2.7855	3.9077	4.2615	4.2797	5.3437
H2	1.0935		1.7789	1.7824	2.1621	3.0816	2.9789	2.7803	3.0806	2.5652	4.2079	4.7922	4.4746	5.4342
H3	1.0926	1.7789		1.7800	2.1666	2.5044	2.9303	3.4968	3.7708	3.7700	4.7020	4.9448	4.9501	6.2898
H4	1.0975	1.7824	1.7800		2.1506	2.5445	3.7840	2.8222	2.5825	3.1747	4.2187	4.4453	4.8190	5.4564
C5	1.5235	2.1621	2.1666	2.1506		1.0905	1.9284	1.5302	2.1362	2.1560	2.5397	2.8467	2.8652	4.2166
H6	2.1830	3.0816	2.5044	2.5445	1.0905		2.4196	2.1874	2.5574	3.0756	2.7514	2.6234	3.1433	4.5298
Cl7	2.7909	2.9789	2.9303	3.7840	1.9284	2.4196		2.8084	3.7867	2.9590	3.2049	3.6710	2.8052	4.9288
C8	2.5532	2.7803	3.4968	2.8222	1.5302	2.1874	2.8084		1.0976	1.0938	1.5242	2.1930	2.1843	2.7982
H9	2.7619	3.0806	3.7708	2.5825	2.1362	2.5574	3.7867	1.0976		1.7748	2.1511	2.5107	3.0738	2.9365
H10	2.7855	2.5652	3.7700	3.1747	2.1560	3.0756	2.9590	1.0938	1.7748		2.1572	3.0843	2.5047	2.9584
C11	3.9077	4.2079	4.7020	4.2187	2.5397	2.7514	3.2049	1.5242	2.1511	2.1572		1.0889	1.0864	1.9077
H12	4.2615	4.7922	4.9448	4.4453	2.8467	2.6234	3.6710	2.1930	2.5107	3.0843	1.0889		1.7985	2.4273
H13	4.2797	4.4746	4.9501	4.8190	2.8652	3.1433	2.8052	2.1843	3.0738	2.5047	1.0864	1.7985		2.4346
Cl14	5.3437	5.4342	6.2898	5.4564	4.2166	4.5298	4.9288	2.7982	2.9365	2.9584	1.9077	2.4273	2.4346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.201	C1	C5	Cl7	107.322
C1	C5	C8	113.461	H2	C1	H3	108.924
H2	C1	H4	108.875	H2	C1	C5	110.331
H3	C1	H4	108.729	H3	C1	C5	110.747
H4	C1	C5	109.194	C5	C8	H9	107.621
C5	C8	H10	109.371	C5	C8	C11	112.503
H6	C5	Cl7	103.007	H6	C5	C8	112.070
Cl7	C5	C8	108.034	C8	C11	H12	113.066
C8	C11	H13	112.504	C8	C11	Cl14	108.733
H9	C8	H10	108.170	H9	C8	C11	109.179
H10	C8	C11	109.881	H12	C11	H13	111.538
H12	C11	Cl14	104.878	H13	C11	Cl14	105.501

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

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	C	-0.534	-0.476
2	H	0.221	0.155
3	H	0.225	0.162
4	H	0.208	0.146
5	C	-0.366	0.117
6	H	0.255	0.112
7	Cl	-0.076	-0.249
8	C	-0.360	-0.086
9	H	0.234	0.098
10	H	0.243	0.114
11	C	-0.518	-0.197
12	H	0.250	0.154
13	H	0.281	0.163
14	Cl	-0.064	-0.214

	x	y	z	Total
	-1.740	2.298	1.334	3.176
CHELPG
AIM
ESP	-1.759	2.338	1.400	3.244

	x	y	z
x	10.814	0.687	-0.422
y	0.687	8.722	0.316
z	-0.422	0.316	6.374

<r²>	379.042
(<r²>)^1/2	19.469

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)