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	hartrees
Energy at 0K	-1077.577562
Energy at 298.15K	-1077.586483
HF Energy	-1077.577562
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3063	9.36
2	A	3102	3041	20.85
3	A	3077	3017	28.08
4	A	3062	3002	15.07
5	A	3047	2988	12.34
6	A	3037	2978	5.48
7	A	3004	2945	28.12
8	A	2997	2939	3.81
9	A	1499	1470	3.17
10	A	1491	1462	4.06
11	A	1488	1459	5.16
12	A	1476	1447	0.83
13	A	1409	1382	3.92
14	A	1381	1354	11.37
15	A	1336	1310	7.09
16	A	1316	1291	10.66
17	A	1274	1249	18.12
18	A	1261	1236	27.76
19	A	1170	1147	9.53
20	A	1114	1092	9.58
21	A	1101	1080	1.59
22	A	1053	1032	3.38
23	A	1010	991	15.11
24	A	951	932	2.70
25	A	900	882	7.46
26	A	776	761	8.07
27	A	715	701	41.72
28	A	585	573	35.95
29	A	435	426	4.02
30	A	400	392	7.34
31	A	334	327	4.97
32	A	253	248	0.48
33	A	238	233	0.31
34	A	149	146	2.47
35	A	112	110	1.18
36	A	73	72	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.186	1.530	-0.105
H2	-2.215	1.554	-1.203
H3	-3.201	1.349	0.269
H4	-1.849	2.513	0.258
C5	-1.222	0.454	0.385
H6	-1.225	0.405	1.482
Cl7	-1.855	-1.201	-0.136
C8	0.204	0.656	-0.135
H9	0.518	1.671	0.156
H10	0.206	0.616	-1.234
C11	1.200	-0.355	0.425
H12	1.227	-0.332	1.521
H13	0.974	-1.373	0.092
Cl14	2.889	0.019	-0.143

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0982	1.0970	1.1010	1.5250	2.1694	2.7511	2.5453	2.7206	2.7980	3.9113	4.2142	4.2956	5.2956
H2	1.0982		1.7834	1.7851	2.1718	3.0835	2.9766	2.7931	3.0550	2.5966	4.2377	4.7777	4.5187	5.4348
H3	1.0970	1.7834		1.7844	2.1748	2.5030	2.9119	3.4988	3.7351	3.7950	4.7219	4.8991	4.9873	6.2475
H4	1.1010	1.7851	1.7844		2.1555	2.5155	3.7349	2.7962	2.5144	3.1692	4.1890	4.3759	4.8058	5.3693
C5	1.5250	2.1718	2.1748	2.1555		1.0983	1.8473	1.5318	2.1358	2.1645	2.5541	2.8121	2.8721	4.1681
H6	2.1694	3.0835	2.5030	2.5155	1.0983		2.3660	2.1731	2.5295	3.0769	2.7528	2.5611	3.1517	4.4407
Cl7	2.7511	2.9766	2.9119	3.7349	1.8473	2.3660		2.7729	3.7371	2.9583	3.2190	3.6058	2.8437	4.8986
C8	2.5453	2.7931	3.4988	2.7962	1.5318	2.1731	2.7729		1.1017	1.0991	1.5254	2.1829	2.1817	2.7594
H9	2.7206	3.0550	3.7351	2.5144	2.1358	2.5295	3.7371	1.1017		1.7727	2.1543	2.5250	3.0782	2.9051
H10	2.7980	2.5966	3.7950	3.1692	2.1645	3.0769	2.9583	1.0991	1.7727		2.1638	3.0872	2.5108	2.9577
C11	3.9113	4.2377	4.7219	4.1890	2.5541	2.7528	3.2190	1.5254	2.1543	2.1638		1.0970	1.0941	1.8211
H12	4.2142	4.7777	4.8991	4.3759	2.8121	2.5611	3.6058	2.1829	2.5250	3.0872	1.0970		1.7859	2.3781
H13	4.2956	4.5187	4.9873	4.8058	2.8721	3.1517	2.8437	2.1817	3.0782	2.5108	1.0941	1.7859		2.3789
Cl14	5.2956	5.4348	6.2475	5.3693	4.1681	4.4407	4.8986	2.7594	2.9051	2.9577	1.8211	2.3781	2.3789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.877	C1	C5	Cl7	109.255
C1	C5	C8	112.535	H2	C1	H3	108.538
H2	C1	H4	108.469	H2	C1	C5	110.629
H3	C1	H4	108.456	H3	C1	C5	111.132
H4	C1	C5	109.548	C5	C8	H9	107.379
C5	C8	H10	109.505	C5	C8	C11	113.873
H6	C5	Cl7	104.451	H6	C5	C8	109.809
Cl7	C5	C8	110.605	C8	C11	H12	111.296
C8	C11	H13	111.449	C8	C11	Cl14	111.232
H9	C8	H10	107.140	H9	C8	C11	108.762
H10	C8	C11	109.934	H12	C11	H13	108.791
H12	C11	Cl14	106.864	H13	C11	Cl14	107.000

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

using model chemistry: B97D3/6-31G*

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	C	-0.446
2	H	0.176
3	H	0.179
4	H	0.163
5	C	-0.214
6	H	0.191
7	Cl	-0.100
8	C	-0.255
9	H	0.174
10	H	0.183
11	C	-0.380
12	H	0.194
13	H	0.222
14	Cl	-0.086

	x	y	z	Total
	-1.418	1.793	1.037	2.510
CHELPG
AIM
ESP

	x	y	z
x	11.594	0.419	-0.248
y	0.419	9.400	0.189
z	-0.248	0.189	7.329

<r²>	372.411
(<r²>)^1/2	19.298

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

using model chemistry: B97D3/6-31G*

States and conformations

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