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	hartrees
Energy at 0K	-210.698211
Energy at 298.15K	-210.705536
HF Energy	-209.995977
Nuclear repulsion energy	158.824936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3004	18.73
2	A'	3195	2999	32.98
3	A'	3113	2922	12.69
4	A'	3111	2920	4.36
5	A'	2442	2292	3.35
6	A'	1568	1472	11.57
7	A'	1560	1464	7.59
8	A'	1485	1394	4.45
9	A'	1404	1318	6.36
10	A'	1240	1164	2.65
11	A'	1167	1095	5.77
12	A'	969	909	0.42
13	A'	795	746	1.13
14	A'	560	526	1.16
15	A'	364	342	0.23
16	A'	295	277	0.92
17	A'	223	210	2.48
18	A"	3199	3003	12.00
19	A"	3192	2996	0.15
20	A"	3110	2919	13.48
21	A"	1549	1454	3.60
22	A"	1548	1453	0.49
23	A"	1464	1375	5.45
24	A"	1385	1300	0.20
25	A"	1179	1107	1.85
26	A"	1011	949	0.38
27	A"	969	910	1.98
28	A"	575	540	0.03
29	A"	238	223	0.02
30	A"	188	176	4.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.183	0.000
C2	0.027	-1.087	0.000
C3	-0.442	0.314	0.000
C4	0.027	1.030	1.274
C5	0.027	1.030	-1.274
H6	-1.537	0.274	0.000
H7	-0.363	2.052	1.283
H8	-0.325	0.514	2.170
H9	1.119	1.076	1.307
H10	-0.363	2.052	-1.283
H11	-0.325	0.514	-2.170
H12	1.119	1.076	-1.307

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1598	2.6367	3.4776	3.4776	3.1325	4.4922	3.5384	3.5830	4.4922	3.5384	3.5830
C2	1.1598		1.4769	2.4711	2.4711	2.0735	3.4141	2.7200	2.7528	3.4141	2.7200	2.7528
C3	2.6367	1.4769		1.5347	1.5347	1.0966	2.1627	2.1828	2.1735	2.1627	2.1828	2.1735
C4	3.4776	2.4711	1.5347		2.5472	2.1544	1.0940	1.0930	1.0938	2.7812	3.5002	2.8022
C5	3.4776	2.4711	1.5347	2.5472		2.1544	2.7812	3.5002	2.8022	1.0940	1.0930	1.0938
H6	3.1325	2.0735	1.0966	2.1544	2.1544		2.4879	2.4977	3.0673	2.4879	2.4977	3.0673
H7	4.4922	3.4141	2.1627	1.0940	2.7812	2.4879		1.7761	1.7755	2.5669	3.7811	3.1401
H8	3.5384	2.7200	2.1828	1.0930	3.5002	2.4977	1.7761		1.7740	3.7811	4.3408	3.8066
H9	3.5830	2.7528	2.1735	1.0938	2.8022	3.0673	1.7755	1.7740		3.1401	3.8066	2.6131
H10	4.4922	3.4141	2.1627	2.7812	1.0940	2.4879	2.5669	3.7811	3.1401		1.7761	1.7755
H11	3.5384	2.7200	2.1828	3.5002	1.0930	2.4977	3.7811	4.3408	3.8066	1.7761		1.7740
H12	3.5830	2.7528	2.1735	2.8022	1.0938	3.0673	3.1401	3.8066	2.6131	1.7755	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.440	C2	C3	C4	110.253
C2	C3	C5	110.253	C2	C3	H6	106.418
C3	C4	H7	109.574	C3	C4	H8	111.223
C3	C4	H9	110.436	C3	C5	H10	109.574
C3	C5	H11	111.223	C3	C5	H12	110.436
C4	C3	C5	112.166	C4	C3	H6	108.781
C5	C3	H6	108.781	H7	C4	H8	108.613
H7	C4	H9	108.493	H8	C4	H9	108.436
H10	C5	H11	108.613	H10	C5	H12	108.493
H11	C5	H12	108.436

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP3/6-31G*

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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)