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	hartrees
Energy at 0K	-1077.675886
Energy at 298.15K	-1077.685032
HF Energy	-1077.675886
Nuclear repulsion energy	368.588801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3020	0.00
2	A_g	3156	3014	0.00
3	A_g	3124	2984	0.00
4	A_g	3072	2934	0.00
5	A_g	1504	1437	0.00
6	A_g	1499	1431	0.00
7	A_g	1426	1362	0.00
8	A_g	1406	1342	0.00
9	A_g	1300	1242	0.00
10	A_g	1193	1139	0.00
11	A_g	1151	1099	0.00
12	A_g	1045	998	0.00
13	A_g	862	824	0.00
14	A_g	725	692	0.00
15	A_g	487	465	0.00
16	A_g	347	332	0.00
17	A_g	286	273	0.00
18	A_g	248	237	0.00
19	A_u	3163	3021	14.16
20	A_u	3159	3016	30.62
21	A_u	3137	2996	4.32
22	A_u	3072	2933	19.20
23	A_u	1503	1436	23.52
24	A_u	1497	1430	8.15
25	A_u	1424	1360	25.79
26	A_u	1332	1272	2.75
27	A_u	1246	1190	36.96
28	A_u	1107	1057	10.66
29	A_u	1033	986	31.09
30	A_u	990	946	16.45
31	A_u	679	648	75.97
32	A_u	363	347	3.06
33	A_u	346	330	3.10
34	A_u	258	246	2.09
35	A_u	207	198	4.26
36	A_u	72	69	3.36

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.961	1.193	-1.564
Cl2	0.961	-1.193	1.564
C3	-1.874	-0.437	0.405
C4	1.874	0.437	-0.405
C5	-0.655	0.392	0.048
C6	0.655	-0.392	-0.048
H7	-2.768	0.184	0.393
H8	2.768	-0.184	-0.393
H9	1.759	0.865	-1.400
H10	-1.759	-0.865	1.400
H11	-2.007	-1.248	-0.313
H12	2.007	1.248	0.313
H13	0.527	-1.212	-0.754
H14	-0.527	1.212	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3781	2.7147	3.1540	1.8258	2.7244	2.8489	4.1437	2.7438	3.6958	2.9360	3.5113	2.9415	2.3584
Cl2	4.3781		3.1540	2.7147	2.7244	1.8258	4.1437	2.8489	3.6958	2.7438	3.5113	2.9360	2.3584	2.9415
C3	2.7147	3.1540		3.9328	1.5167	2.5700	1.0890	4.7169	4.2604	1.0892	1.0912	4.2318	2.7760	2.1582
C4	3.1540	2.7147	3.9328		2.5700	1.5167	4.7169	1.0890	1.0892	4.2604	4.2318	1.0912	2.1582	2.7760
C5	1.8258	2.7244	1.5167	2.5700		1.5309	2.1508	3.4997	2.8547	2.1508	2.1559	2.8087	2.1483	1.0894
C6	2.7244	1.8258	2.5700	1.5167	1.5309		3.4997	2.1508	2.1508	2.8547	2.8087	2.1559	1.0894	2.1483
H7	2.8489	4.1437	1.0890	4.7169	2.1508	3.4997		5.6039	4.9165	1.7701	1.7692	4.8925	3.7578	2.4923
H8	4.1437	2.8489	4.7169	1.0890	3.4997	2.1508	5.6039		1.7701	4.9165	4.8925	1.7692	2.4923	3.7578
H9	2.7438	3.6958	4.2604	1.0892	2.8547	2.1508	4.9165	1.7701		4.8173	4.4527	1.7727	2.5000	3.1597
H10	3.6958	2.7438	1.0892	4.2604	2.1508	2.8547	1.7701	4.9165	4.8173		1.7727	4.4527	3.1597	2.5000
H11	2.9360	3.5113	1.0912	4.2318	2.1559	2.8087	1.7692	4.8925	4.4527	1.7727		4.7677	2.5716	3.0631
H12	3.5113	2.9360	4.2318	1.0912	2.8087	2.1559	4.8925	1.7692	1.7727	4.4527	4.7677		3.0631	2.5716
H13	2.9415	2.3584	2.7760	2.1582	2.1483	1.0894	3.7578	2.4923	2.5000	3.1597	2.5716	3.0631		3.0431
H14	2.3584	2.9415	2.1582	2.7760	1.0894	2.1483	2.4923	3.7578	3.1597	2.5000	3.0631	2.5716	3.0431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.265	Cl1	C5	C6	108.193
Cl1	C5	H14	105.182	Cl2	C6	C4	108.265
Cl2	C6	C5	108.193	Cl2	C6	H13	105.182
C3	C5	C6	114.978	C3	C5	H14	110.747
C4	C6	C5	114.978	C4	C6	H13	110.747
C5	C3	H7	110.177	C5	C3	H10	110.168
C5	C3	H11	110.459	C5	C6	H13	108.986
C6	C4	H8	110.177	C6	C4	H9	110.168
C6	C4	H12	110.459	C6	C5	H14	108.986
H7	C3	H10	108.713	H7	C3	H11	108.487
H8	C4	H9	108.713	H8	C4	H12	108.487
H9	C4	H12	108.788	H10	C3	H11	108.788

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

using model chemistry: wB97X-D/TZVP

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	-0.136
2	Cl	-0.136
3	C	-0.347
4	C	-0.347
5	C	-0.124
6	C	-0.124
7	H	0.150
8	H	0.150
9	H	0.140
10	H	0.140
11	H	0.132
12	H	0.132
13	H	0.186
14	H	0.186

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.212	-0.361	0.568
y	-0.361	9.491	-2.082
z	0.568	-2.082	11.158

<r²>	291.781
(<r²>)^1/2	17.082

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

using model chemistry: wB97X-D/TZVP

States and conformations

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