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	hartrees
Energy at 0K	-211.302974
Energy at 298.15K	-211.310239
HF Energy	-210.987534
Nuclear repulsion energy	159.497385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3014	18.26
2	A'	3136	3008	31.96
3	A'	3064	2940	15.83
4	A'	3058	2934	2.56
5	A'	2285	2193	4.96
6	A'	1527	1465	9.74
7	A'	1518	1457	8.42
8	A'	1437	1378	2.69
9	A'	1363	1308	6.38
10	A'	1206	1157	2.57
11	A'	1138	1092	3.80
12	A'	939	901	0.57
13	A'	777	745	0.56
14	A'	550	527	1.02
15	A'	355	341	0.25
16	A'	283	272	1.06
17	A'	219	210	2.29
18	A"	3140	3013	12.49
19	A"	3131	3004	0.01
20	A"	3061	2937	14.79
21	A"	1506	1445	3.58
22	A"	1504	1443	0.37
23	A"	1415	1358	3.69
24	A"	1335	1281	0.31
25	A"	1139	1093	2.58
26	A"	984	944	0.11
27	A"	947	908	1.60
28	A"	570	547	0.00
29	A"	220	211	0.02
30	A"	187	180	4.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.173	0.000
C2	0.026	-1.080	0.000
C3	-0.438	0.308	0.000
C4	0.026	1.026	1.270
C5	0.026	1.026	-1.270
H6	-1.529	0.269	0.000
H7	-0.365	2.042	1.278
H8	-0.322	0.514	2.164
H9	1.113	1.075	1.305
H10	-0.365	2.042	-1.278
H11	-0.322	0.514	-2.164
H12	1.113	1.075	-1.305

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1569	2.6202	3.4629	3.4629	3.1145	4.4710	3.5253	3.5716	4.4710	3.5253	3.5716
C2	1.1569		1.4634	2.4594	2.4594	2.0584	3.3957	2.7096	2.7436	3.3957	2.7096	2.7436
C3	2.6202	1.4634		1.5314	1.5314	1.0914	2.1553	2.1765	2.1673	2.1553	2.1765	2.1673
C4	3.4629	2.4594	1.5314		2.5404	2.1461	1.0883	1.0871	1.0882	2.7709	3.4892	2.7952
C5	3.4629	2.4594	1.5314	2.5404		2.1461	2.7709	3.4892	2.7952	1.0883	1.0871	1.0882
H6	3.1145	2.0584	1.0914	2.1461	2.1461		2.4766	2.4898	3.0548	2.4766	2.4898	3.0548
H7	4.4710	3.3957	2.1553	1.0883	2.7709	2.4766		1.7667	1.7656	2.5561	3.7659	3.1284
H8	3.5253	2.7096	2.1765	1.0871	3.4892	2.4898	1.7667		1.7638	3.7659	4.3273	3.7951
H9	3.5716	2.7436	2.1673	1.0882	2.7952	3.0548	1.7656	1.7638		3.1284	3.7951	2.6094
H10	4.4710	3.3957	2.1553	2.7709	1.0883	2.4766	2.5561	3.7659	3.1284		1.7667	1.7656
H11	3.5253	2.7096	2.1765	3.4892	1.0871	2.4898	3.7659	4.3273	3.7951	1.7667		1.7638
H12	3.5716	2.7436	2.1673	2.7952	1.0882	3.0548	3.1284	3.7951	2.6094	1.7656	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.426	C2	C3	C4	110.396
C2	C3	C5	110.396	C2	C3	H6	106.448
C3	C4	H7	109.561	C3	C4	H8	111.314
C3	C4	H9	110.510	C3	C5	H10	109.561
C3	C5	H11	111.314	C3	C5	H12	110.510
C4	C3	C5	112.082	C4	C3	H6	108.663
C5	C3	H6	108.663	H7	C4	H8	108.604
H7	C4	H9	108.432	H8	C4	H9	108.348
H10	C5	H11	108.604	H10	C5	H12	108.432
H11	C5	H12	108.348

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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