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	hartrees
Energy at 0K	-210.814253
Energy at 298.15K	-210.821542
HF Energy	-210.061538
Nuclear repulsion energy	159.245754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3023	17.81
2	A'	3184	3018	33.41
3	A'	3107	2945	4.41
4	A'	3089	2928	13.44
5	A'	2206	2091	0.08
6	A'	1532	1452	12.85
7	A'	1527	1447	5.38
8	A'	1450	1374	3.59
9	A'	1369	1297	5.54
10	A'	1219	1155	1.49
11	A'	1141	1082	3.46
12	A'	956	906	0.40
13	A'	788	747	0.44
14	A'	545	517	0.64
15	A'	358	339	0.18
16	A'	297	281	0.46
17	A'	218	206	2.19
18	A"	3188	3022	12.56
19	A"	3180	3014	0.08
20	A"	3088	2927	14.94
21	A"	1513	1434	3.20
22	A"	1508	1430	0.56
23	A"	1427	1352	3.64
24	A"	1349	1279	0.27
25	A"	1158	1098	2.83
26	A"	995	943	0.17
27	A"	959	909	1.15
28	A"	563	534	0.30
29	A"	231	219	0.01
30	A"	179	170	4.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	-2.212	0.000
C2	-0.112	-1.070	0.000
C3	-0.407	0.363	0.000
C4	0.151	1.015	1.267
C5	0.151	1.015	-1.267
H6	-1.496	0.462	0.000
H7	-0.099	2.076	1.273
H8	-0.263	0.555	2.164
H9	1.236	0.913	1.298
H10	-0.099	2.076	-1.273
H11	-0.263	0.555	-2.164
H12	1.236	0.913	-1.298

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1710	2.6345	3.4663	3.4663	3.1398	4.4797	3.5361	3.5532	4.4797	3.5361	3.5532
C2	1.1710		1.4636	2.4540	2.4540	2.0649	3.3942	2.7100	2.7264	3.3942	2.7100	2.7264
C3	2.6345	1.4636		1.5302	1.5302	1.0929	2.1564	2.1768	2.1650	2.1564	2.1768	2.1650
C4	3.4663	2.4540	1.5302		2.5343	2.1498	1.0902	1.0892	1.0903	2.7642	3.4860	2.7872
C5	3.4663	2.4540	1.5302	2.5343		2.1498	2.7642	3.4860	2.7872	1.0902	1.0892	1.0903
H6	3.1398	2.0649	1.0929	2.1498	2.1498		2.4855	2.4918	3.0577	2.4855	2.4918	3.0577
H7	4.4797	3.3942	2.1564	1.0902	2.7642	2.4855		1.7706	1.7704	2.5460	3.7619	3.1216
H8	3.5361	2.7100	2.1768	1.0892	3.4860	2.4918	1.7706		1.7673	3.7619	4.3270	3.7891
H9	3.5532	2.7264	2.1650	1.0903	2.7872	3.0577	1.7704	1.7673		3.1216	3.7891	2.5963
H10	4.4797	3.3942	2.1564	2.7642	1.0902	2.4855	2.5460	3.7619	3.1216		1.7706	1.7704
H11	3.5361	2.7100	2.1768	3.4860	1.0892	2.4918	3.7619	4.3270	3.7891	1.7706		1.7673
H12	3.5532	2.7264	2.1650	2.7872	1.0903	3.0577	3.1216	3.7891	2.5963	1.7704	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.722	C2	C3	C4	110.083
C2	C3	C5	110.083	C2	C3	H6	106.846
C3	C4	H7	109.609	C3	C4	H8	111.291
C3	C4	H9	110.282	C3	C5	H10	109.609
C3	C5	H11	111.291	C3	C5	H12	110.282
C4	C3	C5	111.802	C4	C3	H6	108.944
C5	C3	H6	108.944	H7	C4	H8	108.664
H7	C4	H9	108.569	H8	C4	H9	108.363
H10	C5	H11	108.664	H10	C5	H12	108.569
H11	C5	H12	108.363

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

using model chemistry: MP2/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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2/TZVP

States and conformations

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