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	hartrees
Energy at 0K	-210.727740
Energy at 298.15K	-210.735053
HF Energy	-210.003498
Nuclear repulsion energy	158.767230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3035	17.61
2	A'	3235	3029	31.10
3	A'	3139	2940	7.68
4	A'	3134	2935	10.33
5	A'	2207	2067	0.51
6	A'	1568	1469	8.70
7	A'	1560	1461	6.02
8	A'	1474	1380	2.45
9	A'	1391	1303	5.85
10	A'	1235	1157	1.71
11	A'	1158	1084	3.62
12	A'	968	906	0.68
13	A'	793	742	0.49
14	A'	548	513	0.87
15	A'	361	338	0.19
16	A'	299	280	0.55
17	A'	220	206	2.49
18	A"	3239	3034	11.40
19	A"	3231	3026	0.23
20	A"	3133	2934	13.86
21	A"	1549	1450	2.53
22	A"	1546	1448	0.57
23	A"	1452	1360	2.58
24	A"	1373	1286	0.49
25	A"	1176	1101	1.73
26	A"	1008	944	0.31
27	A"	965	904	1.63
28	A"	561	525	0.08
29	A"	243	228	0.01
30	A"	182	171	4.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.415	-2.194	0.000
C2	0.025	-1.079	0.000
C3	-0.444	0.314	0.000
C4	0.025	1.032	1.269
C5	0.025	1.032	-1.269
H6	-1.536	0.278	0.000
H7	-0.361	2.051	1.276
H8	-0.326	0.520	2.163
H9	1.112	1.074	1.300
H10	-0.361	2.051	-1.276
H11	-0.326	0.520	-2.163
H12	1.112	1.074	-1.300

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1813	2.6510	3.4888	3.4888	3.1497	4.5000	3.5491	3.5860	4.5000	3.5491	3.5860
C2	1.1813		1.4697	2.4632	2.4632	2.0687	3.4020	2.7129	2.7404	3.4020	2.7129	2.7404
C3	2.6510	1.4697		1.5312	1.5312	1.0932	2.1567	2.1758	2.1652	2.1567	2.1758	2.1652
C4	3.4888	2.4632	1.5312		2.5374	2.1479	1.0892	1.0881	1.0891	2.7682	3.4870	2.7895
C5	3.4888	2.4632	1.5312	2.5374		2.1479	2.7682	3.4870	2.7895	1.0892	1.0881	1.0891
H6	3.1497	2.0687	1.0932	2.1479	2.1479		2.4798	2.4901	3.0557	2.4798	2.4901	3.0557
H7	4.5000	3.4020	2.1567	1.0892	2.7682	2.4798		1.7687	1.7680	2.5524	3.7642	3.1241
H8	3.5491	2.7129	2.1758	1.0881	3.4870	2.4901	1.7687		1.7665	3.7642	4.3255	3.7899
H9	3.5860	2.7404	2.1652	1.0891	2.7895	3.0557	1.7680	1.7665		3.1241	3.7899	2.5992
H10	4.5000	3.4020	2.1567	2.7682	1.0892	2.4798	2.5524	3.7642	3.1241		1.7687	1.7680
H11	3.5491	2.7129	2.1758	3.4870	1.0881	2.4901	3.7642	4.3255	3.7899	1.7687		1.7665
H12	3.5860	2.7404	2.1652	2.7895	1.0891	3.0557	3.1241	3.7899	2.5992	1.7680	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.297	C2	C3	C4	110.317
C2	C3	C5	110.317	C2	C3	H6	106.718
C3	C4	H7	109.632	C3	C4	H8	111.210
C3	C4	H9	110.309	C3	C5	H10	109.632
C3	C5	H11	111.210	C3	C5	H12	110.309
C4	C3	C5	111.903	C4	C3	H6	108.711
C5	C3	H6	108.711	H7	C4	H8	108.650
H7	C4	H9	108.515	H8	C4	H9	108.461
H10	C5	H11	108.650	H10	C5	H12	108.515
H11	C5	H12	108.461

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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