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	hartrees
Energy at 0K	-1077.702542
Energy at 298.15K	-1077.711714
HF Energy	-1077.702542
Nuclear repulsion energy	369.506214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	3018	0.00
2	A_g	3149	3011	0.00
3	A_g	3116	2979	0.00
4	A_g	3068	2933	0.00
5	A_g	1505	1438	0.00
6	A_g	1498	1432	0.00
7	A_g	1423	1360	0.00
8	A_g	1402	1340	0.00
9	A_g	1290	1233	0.00
10	A_g	1191	1139	0.00
11	A_g	1149	1099	0.00
12	A_g	1044	998	0.00
13	A_g	860	822	0.00
14	A_g	724	692	0.00
15	A_g	485	464	0.00
16	A_g	348	333	0.00
17	A_g	287	274	0.00
18	A_g	252	241	0.00
19	A_u	3158	3019	14.91
20	A_u	3152	3013	30.28
21	A_u	3128	2991	4.78
22	A_u	3068	2933	20.19
23	A_u	1504	1438	22.71
24	A_u	1496	1431	5.80
25	A_u	1422	1360	24.38
26	A_u	1330	1272	2.73
27	A_u	1234	1180	34.11
28	A_u	1106	1057	10.13
29	A_u	1030	985	31.03
30	A_u	988	944	14.17
31	A_u	678	648	71.36
32	A_u	363	347	3.03
33	A_u	347	332	2.52
34	A_u	261	249	2.12
35	A_u	209	200	4.03
36	A_u	76	73	3.03

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.959	1.187	-1.557
Cl2	0.959	-1.187	1.557
C3	-1.872	-0.437	0.405
C4	1.872	0.437	-0.405
C5	-0.655	0.392	0.049
C6	0.655	-0.392	-0.049
H7	-2.765	0.184	0.393
H8	2.765	-0.184	-0.393
H9	1.757	0.866	-1.398
H10	-1.757	-0.866	1.398
H11	-2.005	-1.246	-0.313
H12	2.005	1.246	0.313
H13	0.526	-1.213	-0.752
H14	-0.526	1.213	0.752

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3602	2.7056	3.1475	1.8179	2.7148	2.8409	4.1359	2.7397	3.6856	2.9252	3.5052	2.9346	2.3493
Cl2	4.3602		3.1475	2.7056	2.7148	1.8179	4.1359	2.8409	3.6856	2.7397	3.5052	2.9252	2.3493	2.9346
C3	2.7056	3.1475		3.9297	1.5154	2.5678	1.0877	4.7126	4.2569	1.0879	1.0899	4.2274	2.7733	2.1576
C4	3.1475	2.7056	3.9297		2.5678	1.5154	4.7126	1.0877	1.0879	4.2569	4.2274	1.0899	2.1576	2.7733
C5	1.8179	2.7148	1.5154	2.5678		1.5291	2.1486	3.4961	2.8523	2.1487	2.1532	2.8054	2.1472	1.0882
C6	2.7148	1.8179	2.5678	1.5154	1.5291		3.4961	2.1486	2.1487	2.8523	2.8054	2.1532	1.0882	2.1472
H7	2.8409	4.1359	1.0877	4.7126	2.1486	3.4961		5.5983	4.9116	1.7690	1.7670	4.8873	3.7541	2.4904
H8	4.1359	2.8409	4.7126	1.0877	3.4961	2.1486	5.5983		1.7690	4.9116	4.8873	1.7670	2.4904	3.7541
H9	2.7397	3.6856	4.2569	1.0879	2.8523	2.1487	4.9116	1.7690		4.8132	4.4481	1.7706	2.5011	3.1549
H10	3.6856	2.7397	1.0879	4.2569	2.1487	2.8523	1.7690	4.9116	4.8132		1.7706	4.4481	3.1549	2.5011
H11	2.9252	3.5052	1.0899	4.2274	2.1532	2.8054	1.7670	4.8873	4.4481	1.7706		4.7618	2.5683	3.0605
H12	3.5052	2.9252	4.2274	1.0899	2.8054	2.1532	4.8873	1.7670	1.7706	4.4481	4.7618		3.0605	2.5683
H13	2.9346	2.3493	2.7733	2.1576	2.1472	1.0882	3.7541	2.4904	2.5011	3.1549	2.5683	3.0605		3.0416
H14	2.3493	2.9346	2.1576	2.7733	1.0882	2.1472	2.4904	3.7541	3.1549	2.5011	3.0605	2.5683	3.0416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.176	Cl1	C5	C6	108.098
Cl1	C5	H14	105.093	Cl2	C6	C4	108.176
Cl2	C6	C5	108.098	Cl2	C6	H13	105.093
C3	C5	C6	115.009	C3	C5	H14	110.868
C4	C6	C5	115.009	C4	C6	H13	110.868
C5	C3	H7	110.170	C5	C3	H10	110.168
C5	C3	H11	110.407	C5	C6	H13	109.088
C6	C4	H8	110.170	C6	C4	H9	110.168
C6	C4	H12	110.407	C6	C5	H14	109.088
H7	C3	H10	108.795	H7	C3	H11	108.474
H8	C4	H9	108.795	H8	C4	H12	108.474
H9	C4	H12	108.781	H10	C3	H11	108.781

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: wB97X-D/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	Cl	-0.169
2	Cl	-0.169
3	C	-0.261
4	C	-0.261
5	C	-0.043
6	C	-0.043
7	H	0.112
8	H	0.112
9	H	0.113
10	H	0.113
11	H	0.102
12	H	0.102
13	H	0.145
14	H	0.145

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.785	-0.352	0.565
y	-0.352	9.765	-2.136
z	0.565	-2.136	11.403

<r²>	290.261
(<r²>)^1/2	17.037

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)