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	hartrees
Energy at 0K	-1077.691279
Energy at 298.15K	-1077.700322
Nuclear repulsion energy	326.845672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3106	2977	0.00
2	A_g	3066	2938	0.00
3	A_g	1475	1413	0.00
4	A_g	1470	1409	0.00
5	A_g	1390	1332	0.00
6	A_g	1282	1229	0.00
7	A_g	1106	1060	0.00
8	A_g	1058	1014	0.00
9	A_g	775	742	0.00
10	A_g	331	317	0.00
11	A_g	225	216	0.00
12	A_u	3176	3044	19.22
13	A_u	3126	2996	17.36
14	A_u	1309	1254	0.79
15	A_u	1122	1075	0.98
16	A_u	897	859	0.51
17	A_u	740	709	4.08
18	A_u	108	103	0.94
19	A_u	58	55	5.39
20	B_g	3174	3042	0.00
21	B_g	3107	2977	0.00
22	B_g	1316	1261	0.00
23	B_g	1251	1199	0.00
24	B_g	1069	1024	0.00
25	B_g	776	743	0.00
26	B_g	148	142	0.00
27	B_u	3108	2978	42.38
28	B_u	3073	2945	16.38
29	B_u	1488	1426	9.02
30	B_u	1468	1407	1.84
31	B_u	1340	1284	58.88
32	B_u	1217	1166	8.24
33	B_u	1062	1018	18.39
34	B_u	750	719	79.14
35	B_u	422	404	13.81
36	B_u	104	99	4.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.397	-3.399	0.000
Cl2	0.397	3.399	0.000
C3	-0.528	1.853	0.000
C4	0.528	-1.853	0.000
C5	0.397	0.653	0.000
C6	-0.397	-0.653	0.000
H7	-1.163	1.877	0.892
H8	-1.163	1.877	-0.892
H9	1.163	-1.877	-0.892
H10	1.163	-1.877	0.892
H11	1.049	0.702	-0.882
H12	-1.049	-0.702	-0.882
H13	-1.049	-0.702	0.882
H14	1.049	0.702	0.882

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8442	5.2539	1.8014	4.1295	2.7456	5.4049	5.4049	2.3549	2.3549	4.4375	2.9114	2.9114	4.4375
Cl2	6.8442		1.8014	5.2539	2.7456	4.1295	2.3549	2.3549	5.4049	5.4049	2.9114	4.4375	4.4375	2.9114
C3	5.2539	1.8014		3.8541	1.5150	2.5102	1.0947	1.0947	4.1911	4.1911	2.1427	2.7534	2.7534	2.1427
C4	1.8014	5.2539	3.8541		2.5102	1.5150	4.1911	4.1911	1.0947	1.0947	2.7534	2.1427	2.1427	2.7534
C5	4.1295	2.7456	1.5150	2.5102		1.5292	2.1734	2.1734	2.7897	2.7897	1.0984	2.1699	2.1699	1.0984
C6	2.7456	4.1295	2.5102	1.5150	1.5292		2.7897	2.7897	2.1734	2.1734	2.1699	1.0984	1.0984	2.1699
H7	5.4049	2.3549	1.0947	4.1911	2.1734	2.7897		1.7831	4.7617	4.4152	3.0690	3.1322	2.5814	2.5044
H8	5.4049	2.3549	1.0947	4.1911	2.1734	2.7897	1.7831		4.4152	4.7617	2.5044	2.5814	3.1322	3.0690
H9	2.3549	5.4049	4.1911	1.0947	2.7897	2.1734	4.7617	4.4152		1.7831	2.5814	2.5044	3.0690	3.1322
H10	2.3549	5.4049	4.1911	1.0947	2.7897	2.1734	4.4152	4.7617	1.7831		3.1322	3.0690	2.5044	2.5814
H11	4.4375	2.9114	2.1427	2.7534	1.0984	2.1699	3.0690	2.5044	2.5814	3.1322		2.5251	3.0808	1.7650
H12	2.9114	4.4375	2.7534	2.1427	2.1699	1.0984	3.1322	2.5814	2.5044	3.0690	2.5251		1.7650	3.0808
H13	2.9114	4.4375	2.7534	2.1427	2.1699	1.0984	2.5814	3.1322	3.0690	2.5044	3.0808	1.7650		2.5251
H14	4.4375	2.9114	2.1427	2.7534	1.0984	2.1699	2.5044	3.0690	3.1322	2.5814	1.7650	3.0808	2.5251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.469	Cl1	C4	H9	106.232
Cl1	C4	H10	106.232	Cl2	C3	C5	111.469
Cl2	C3	H7	106.232	Cl2	C3	H8	106.232
C3	C5	C6	111.086	C3	C5	H11	109.106
C3	C5	H14	109.106	C4	C6	C5	111.086
C4	C6	H12	109.106	C4	C6	H13	109.106
C5	C3	H7	111.771	C5	C3	H8	111.771
C5	C6	H12	110.262	C5	C6	H13	110.262
C6	C4	H9	111.771	C6	C4	H10	111.771
C6	C5	H11	110.262	C6	C5	H14	110.262
H7	C3	H8	109.063	H9	C4	H10	109.063
H11	C5	H14	106.914	H12	C6	H13	106.914

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

using model chemistry: mPW1PW91/aug-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	Cl	-0.068
2	Cl	-0.068
3	C	0.079
4	C	0.079
5	C	0.672
6	C	0.672
7	H	-0.103
8	H	-0.103
9	H	-0.103
10	H	-0.103
11	H	-0.239
12	H	-0.239
13	H	-0.239
14	H	-0.239

	x	y	z
x	10.488	1.084	0.000
y	1.084	15.922	0.000
z	0.000	0.000	9.452

<r²>	517.356
(<r²>)^1/2	22.745

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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