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	hartrees
Energy at 0K	-1072.396891
Energy at 298.15K	-1072.405801
Nuclear repulsion energy	319.473920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	3021	0.00
2	A_g	3070	2962	0.00
3	A_g	1550	1495	0.00
4	A_g	1535	1481	0.00
5	A_g	1401	1352	0.00
6	A_g	1298	1252	0.00
7	A_g	1071	1034	0.00
8	A_g	1000	965	0.00
9	A_g	689	665	0.00
10	A_g	328	316	0.00
11	A_g	210	202	0.00
12	A_u	3204	3092	12.06
13	A_u	3128	3018	13.08
14	A_u	1359	1312	1.92
15	A_u	1142	1102	0.74
16	A_u	908	876	1.14
17	A_u	768	741	7.98
18	A_u	110	106	2.04
19	A_u	53	52	7.05
20	B_g	3202	3090	0.00
21	B_g	3105	2996	0.00
22	B_g	1373	1324	0.00
23	B_g	1281	1236	0.00
24	B_g	1060	1023	0.00
25	B_g	798	770	0.00
26	B_g	146	141	0.00
27	B_u	3132	3022	19.53
28	B_u	3079	2971	12.33
29	B_u	1563	1508	13.91
30	B_u	1532	1479	3.45
31	B_u	1370	1322	61.06
32	B_u	1265	1221	20.11
33	B_u	1017	981	29.10
34	B_u	671	647	82.31
35	B_u	399	385	27.63
36	B_u	99	96	6.81

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.403	-3.213	0.000
Cl2	-1.403	3.213	0.000
C3	-1.431	1.302	0.000
C4	1.431	-1.302	0.000
C5	0.000	0.776	0.000
C6	0.000	-0.776	0.000
H7	-1.983	1.033	0.898
H8	-1.983	1.033	-0.898
H9	1.983	-1.033	-0.898
H10	1.983	-1.033	0.898
H11	0.523	1.151	-0.886
H12	-0.523	-1.151	-0.886
H13	-0.523	-1.151	0.886
H14	0.523	1.151	0.886

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0121	5.3307	1.9110	4.2290	2.8118	5.5048	5.5048	2.4283	2.4283	4.5394	2.9575	2.9575	4.5394
Cl2	7.0121		1.9110	5.3307	2.8118	4.2290	2.4283	2.4283	5.5048	5.5048	2.9575	4.5394	4.5394	2.9575
C3	5.3307	1.9110		3.8689	1.5242	2.5233	1.0887	1.0887	4.2325	4.2325	2.1505	2.7619	2.7619	2.1505
C4	1.9110	5.3307	3.8689		2.5233	1.5242	4.2325	4.2325	1.0887	1.0887	2.7619	2.1505	2.1505	2.7619
C5	4.2290	2.8118	1.5242	2.5233		1.5528	2.1925	2.1925	2.8309	2.8309	1.0951	2.1851	2.1851	1.0951
C6	2.8118	4.2290	2.5233	1.5242	1.5528		2.8309	2.8309	2.1925	2.1925	2.1851	1.0951	1.0951	2.1851
H7	5.5048	2.4283	1.0887	4.2325	2.1925	2.8309		1.7970	4.8198	4.4723	3.0791	3.1761	2.6273	2.5091
H8	5.5048	2.4283	1.0887	4.2325	2.1925	2.8309	1.7970		4.4723	4.8198	2.5091	2.6273	3.1761	3.0791
H9	2.4283	5.5048	4.2325	1.0887	2.8309	2.1925	4.8198	4.4723		1.7970	2.6273	2.5091	3.0791	3.1761
H10	2.4283	5.5048	4.2325	1.0887	2.8309	2.1925	4.4723	4.8198	1.7970		3.1761	3.0791	2.5091	2.6273
H11	4.5394	2.9575	2.1505	2.7619	1.0951	2.1851	3.0791	2.5091	2.6273	3.1761		2.5288	3.0882	1.7725
H12	2.9575	4.5394	2.7619	2.1505	2.1851	1.0951	3.1761	2.6273	2.5091	3.0791	2.5288		1.7725	3.0882
H13	2.9575	4.5394	2.7619	2.1505	2.1851	1.0951	2.6273	3.1761	3.0791	2.5091	3.0882	1.7725		2.5288
H14	4.5394	2.9575	2.1505	2.7619	1.0951	2.1851	2.5091	3.0791	3.1761	2.6273	1.7725	3.0882	2.5288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	109.358	Cl1	C4	H9	104.750
Cl1	C4	H10	104.750	Cl2	C3	C5	109.358
Cl2	C3	H7	104.750	Cl2	C3	H8	104.750
C3	C5	C6	110.173	C3	C5	H11	109.278
C3	C5	H14	109.278	C4	C6	C5	110.173
C4	C6	H12	109.278	C4	C6	H13	109.278
C5	C3	H7	113.031	C5	C3	H8	113.031
C5	C6	H12	110.013	C5	C6	H13	110.013
C6	C4	H9	113.031	C6	C4	H10	113.031
C6	C5	H11	110.013	C6	C5	H14	110.013
H7	C3	H8	111.229	H9	C4	H10	111.229
H11	C5	H14	108.048	H12	C6	H13	108.048

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

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	Cl	-0.066	-0.217
2	Cl	-0.066	-0.216
3	C	-0.511	-0.218
4	C	-0.511	-0.218
5	C	-0.379	0.027
6	C	-0.379	0.044
7	H	0.255	0.156
8	H	0.255	0.156
9	H	0.255	0.155
10	H	0.255	0.155
11	H	0.223	0.046
12	H	0.223	0.042
13	H	0.223	0.042
14	H	0.223	0.046

	x	y	z
x	6.979	-1.721	0.000
y	-1.721	13.498	0.000
z	0.000	0.000	6.022

<r²>	539.426
(<r²>)^1/2	23.226

All results from a given calculation for C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)