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	hartrees
Energy at 0K	-210.066590
Energy at 298.15K	-210.074165
HF Energy	-210.066590
Nuclear repulsion energy	160.043162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	2959	42.61
2	A'	3251	2954	56.06
3	A'	3202	2909	2.25
4	A'	3181	2890	19.72
5	A'	2593	2356	17.58
6	A'	1629	1480	9.52
7	A'	1621	1473	7.49
8	A'	1555	1413	2.80
9	A'	1475	1340	9.44
10	A'	1294	1176	3.23
11	A'	1226	1114	5.97
12	A'	982	892	0.37
13	A'	810	736	2.98
14	A'	601	546	1.61
15	A'	378	343	0.44
16	A'	311	283	1.83
17	A'	242	220	2.41
18	A"	3253	2955	22.04
19	A"	3243	2947	0.18
20	A"	3177	2886	21.92
21	A"	1610	1463	3.66
22	A"	1608	1461	0.15
23	A"	1533	1393	1.93
24	A"	1450	1317	0.14
25	A"	1220	1108	2.55
26	A"	1043	948	0.22
27	A"	1017	924	1.15
28	A"	632	574	0.00
29	A"	239	217	0.03
30	A"	212	193	5.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.392	-2.158	0.000
C2	0.030	-1.090	0.000
C3	-0.436	0.311	0.000
C4	0.030	1.023	1.274
C5	0.030	1.023	-1.274
H6	-1.520	0.266	0.000
H7	-0.357	2.035	1.285
H8	-0.323	0.511	2.160
H9	1.111	1.070	1.315
H10	-0.357	2.035	-1.285
H11	-0.323	0.511	-2.160
H12	1.111	1.070	-1.315

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1279	2.6037	3.4455	3.4455	3.0869	4.4492	3.5072	3.5583	4.4492	3.5072	3.5583
C2	1.1279		1.4759	2.4670	2.4670	2.0586	3.4011	2.7117	2.7498	3.4011	2.7117	2.7498
C3	2.6037	1.4759		1.5320	1.5320	1.0842	2.1524	2.1724	2.1679	2.1524	2.1724	2.1679
C4	3.4455	2.4670	1.5320		2.5477	2.1437	1.0836	1.0826	1.0835	2.7792	3.4898	2.8061
C5	3.4455	2.4670	1.5320	2.5477		2.1437	2.7792	3.4898	2.8061	1.0836	1.0826	1.0835
H6	3.0869	2.0586	1.0842	2.1437	2.1437		2.4766	2.4815	3.0489	2.4766	2.4815	3.0489
H7	4.4492	3.4011	2.1524	1.0836	2.7792	2.4766		1.7576	1.7578	2.5710	3.7678	3.1387
H8	3.5072	2.7117	2.1724	1.0826	3.4898	2.4815	1.7576		1.7561	3.7678	4.3203	3.8008
H9	3.5583	2.7498	2.1679	1.0835	2.8061	3.0489	1.7578	1.7561		3.1387	3.8008	2.6299
H10	4.4492	3.4011	2.1524	2.7792	1.0836	2.4766	2.5710	3.7678	3.1387		1.7576	1.7578
H11	3.5072	2.7117	2.1724	3.4898	1.0826	2.4815	3.7678	4.3203	3.8008	1.7576		1.7561
H12	3.5583	2.7498	2.1679	2.8061	1.0835	3.0489	3.1387	3.8008	2.6299	1.7578	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.650	C2	C3	C4	110.197
C2	C3	C5	110.197	C2	C3	H6	106.036
C3	C4	H7	109.558	C3	C4	H8	111.212
C3	C4	H9	110.795	C3	C5	H10	109.558
C3	C5	H11	111.212	C3	C5	H12	110.795
C4	C3	C5	112.504	C4	C3	H6	108.840
C5	C3	H6	108.840	H7	C4	H8	108.457
H7	C4	H9	108.411	H8	C4	H9	108.329
H10	C5	H11	108.457	H10	C5	H12	108.411
H11	C5	H12	108.329

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

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.127
2	C	-0.118
3	C	0.090
4	C	-0.290
5	C	-0.290
6	H	0.117
7	H	0.107
8	H	0.108
9	H	0.094
10	H	0.107
11	H	0.108
12	H	0.094

	x	y	z	Total
	-1.234	4.154	0.000	4.333
CHELPG
AIM
ESP

	x	y	z
x	5.937	-0.575	0.000
y	-0.575	8.267	0.000
z	0.000	0.000	6.475

<r²>	128.232
(<r²>)^1/2	11.324

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

using model chemistry: HF/TZVP

States and conformations

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