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	hartrees
Energy at 0K	-157.252996
Energy at 298.15K	-157.261562
HF Energy	-156.686451
Nuclear repulsion energy	124.951405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	2971	47.88
2	A₁	3025	2875	39.31
3	A₁	1492	1418	18.92
4	A₁	1417	1347	3.18
5	A₁	1106	1051	0.16
6	A₁	789	750	1.48
7	A₁	274	261	2.87
8	A₂	3177	3020	0.00
9	A₂	1466	1394	0.00
10	A₂	964	916	0.00
11	A₂	146	139	0.00
12	E	3180	3023	33.58
12	E	3180	3023	33.58
13	E	3126	2971	10.24
13	E	3126	2971	10.24
14	E	3020	2870	32.21
14	E	3020	2870	32.21
15	E	1493	1419	1.68
15	E	1493	1419	1.68
16	E	1472	1399	3.63
16	E	1472	1399	3.63
17	E	1402	1332	5.55
17	E	1402	1332	5.55
18	E	1316	1250	4.35
18	E	1316	1250	4.35
19	E	1024	974	1.87
19	E	1024	974	1.87
20	E	931	885	0.21
20	E	931	885	0.21
21	E	376	357	0.10
21	E	376	357	0.10
22	E	158	151	0.00
22	E	158	151	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.199
C2	0.000	1.483	-0.021
C3	1.285	-0.742	-0.021
C4	-1.285	-0.742	-0.021
H5	0.000	1.730	-1.104
H6	1.498	-0.865	-1.104
H7	-1.498	-0.865	-1.104
H8	-0.894	1.959	0.415
H9	0.894	1.959	0.415
H10	2.143	-0.205	0.415
H11	1.249	-1.754	0.415
H12	-1.249	-1.754	0.415
H13	-2.143	-0.205	0.415

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4996	1.4996	1.4996	2.1658	2.1658	2.1658	2.1640	2.1640	2.1640	2.1640	2.1640	2.1640
C2	1.4996		2.5694	2.5694	1.1111	2.9889	2.9889	1.1024	1.1024	2.7633	3.4971	3.4971	2.7633
C3	1.4996	2.5694		2.5694	2.9889	1.1111	2.9889	3.4971	2.7633	1.1024	1.1024	2.7633	3.4971
C4	1.4996	2.5694	2.5694		2.9889	2.9889	1.1111	2.7633	3.4971	3.4971	2.7633	1.1024	1.1024
H5	2.1658	1.1111	2.9889	2.9889		2.9964	2.9964	1.7778	1.7778	3.2632	4.0006	4.0006	3.2632
H6	2.1658	2.9889	1.1111	2.9889	2.9964		2.9964	4.0006	3.2632	1.7778	1.7778	3.2632	4.0006
H7	2.1658	2.9889	2.9889	1.1111	2.9964	2.9964		3.2632	4.0006	4.0006	3.2632	1.7778	1.7778
H8	2.1640	1.1024	3.4971	2.7633	1.7778	4.0006	3.2632		1.7878	3.7293	4.2867	3.7293	2.4989
H9	2.1640	1.1024	2.7633	3.4971	1.7778	3.2632	4.0006	1.7878		2.4989	3.7293	4.2867	3.7293
H10	2.1640	2.7633	1.1024	3.4971	3.2632	1.7778	4.0006	3.7293	2.4989		1.7878	3.7293	4.2867
H11	2.1640	3.4971	1.1024	2.7633	4.0006	1.7778	3.2632	4.2867	3.7293	1.7878		2.4989	3.7293
H12	2.1640	3.4971	2.7633	1.1024	4.0006	3.2632	1.7778	3.7293	4.2867	3.7293	2.4989		1.7878
H13	2.1640	2.7633	3.4971	1.1024	3.2632	4.0006	1.7778	2.4989	3.7293	4.2867	3.7293	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.240	C1	C2	H8	111.632
C1	C2	H9	111.632	C1	C3	H6	111.240
C1	C3	H10	111.632	C1	C3	H11	111.632
C1	C4	H7	111.240	C1	C4	H12	111.632
C1	C4	H13	111.632	C2	C1	C3	117.894
C2	C1	C4	117.894	C3	C1	C4	117.894
H5	C2	H8	106.863	H5	C2	H9	106.863
H6	C3	H10	106.863	H6	C3	H11	106.863
H7	C4	H12	106.863	H7	C4	H13	106.863
H8	C2	H9	108.364	H10	C3	H11	108.364
H12	C4	H13	108.364

All results from a given calculation for C(CH₃)₃ (Tert-butyl radical)

using model chemistry: MP2=FULL/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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All results from a given calculation for C(CH3)3 (Tert-butyl radical)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C(CH₃)₃ (Tert-butyl radical)