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	hartrees
Energy at 0K	-209.321022
Energy at 298.15K	-209.328468
HF Energy	-208.825943
Nuclear repulsion energy	157.431341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3010	23.34
2	A'	3169	3004	26.45
3	A'	3101	2939	3.21
4	A'	3090	2929	9.99
5	A'	2136	2025	3.36
6	A'	1607	1523	12.52
7	A'	1601	1518	7.15
8	A'	1502	1424	4.70
9	A'	1416	1342	2.29
10	A'	1244	1180	3.30
11	A'	1191	1129	7.26
12	A'	929	880	0.49
13	A'	765	725	0.26
14	A'	573	544	1.45
15	A'	371	352	0.19
16	A'	305	289	0.56
17	A'	240	228	0.98
18	A"	3172	3007	10.17
19	A"	3165	3001	2.29
20	A"	3089	2928	12.39
21	A"	1591	1508	3.67
22	A"	1589	1507	0.42
23	A"	1484	1407	5.84
24	A"	1385	1313	0.16
25	A"	1155	1095	3.43
26	A"	1008	956	1.38
27	A"	983	932	1.67
28	A"	596	565	0.57
29	A"	250	237	0.02
30	A"	210	199	2.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.245	0.000
C2	-0.107	-1.085	0.000
C3	-0.417	0.359	0.000
C4	0.153	1.033	1.280
C5	0.153	1.033	-1.280
H6	-1.509	0.468	0.000
H7	-0.112	2.095	1.277
H8	-0.256	0.567	2.181
H9	1.243	0.939	1.294
H10	-0.112	2.095	-1.277
H11	-0.256	0.567	-2.181
H12	1.243	0.939	-1.294

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1887	2.6655	3.5187	3.5187	3.1819	4.5319	3.5818	3.6051	4.5319	3.5818	3.6051
C2	1.1887		1.4769	2.4882	2.4882	2.0926	3.4272	2.7401	2.7555	3.4272	2.7401	2.7555
C3	2.6655	1.4769		1.5550	1.5550	1.0976	2.1771	2.1971	2.1836	2.1771	2.1971	2.1836
C4	3.5187	2.4882	1.5550		2.5603	2.1728	1.0950	1.0941	1.0944	2.7822	3.5167	2.7973
C5	3.5187	2.4882	1.5550	2.5603		2.1728	2.7822	3.5167	2.7973	1.0950	1.0941	1.0944
H6	3.1819	2.0926	1.0976	2.1728	2.1728		2.4964	2.5175	3.0779	2.4964	2.5175	3.0779
H7	4.5319	3.4272	2.1771	1.0950	2.7822	2.4964		1.7818	1.7818	2.5549	3.7843	3.1286
H8	3.5818	2.7401	2.1971	1.0941	3.5167	2.5175	1.7818		1.7817	3.7843	4.3627	3.8036
H9	3.6051	2.7555	2.1836	1.0944	2.7973	3.0779	1.7818	1.7817		3.1286	3.8036	2.5884
H10	4.5319	3.4272	2.1771	2.7822	1.0950	2.4964	2.5549	3.7843	3.1286		1.7818	1.7818
H11	3.5818	2.7401	2.1971	3.5167	1.0941	2.5175	3.7843	4.3627	3.8036	1.7818		1.7817
H12	3.6051	2.7555	2.1836	2.7973	1.0944	3.0779	3.1286	3.8036	2.5884	1.7818	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.480	C2	C3	C4	110.278
C2	C3	C5	110.278	C2	C3	H6	107.833
C3	C4	H7	109.247	C3	C4	H8	110.870
C3	C4	H9	109.793	C3	C5	H10	109.247
C3	C5	H11	110.870	C3	C5	H12	109.793
C4	C3	C5	110.829	C4	C3	H6	108.773
C5	C3	H6	108.773	H7	C4	H8	108.963
H7	C4	H9	108.937	H8	C4	H9	108.999
H10	C5	H11	108.963	H10	C5	H12	108.937
H11	C5	H12	108.999

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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

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