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	hartrees
Energy at 0K	-210.074010
Energy at 298.15K	-210.081582
HF Energy	-210.074010
Nuclear repulsion energy	160.113107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2955	39.25
2	A'	3241	2951	53.26
3	A'	3190	2904	2.14
4	A'	3174	2889	19.17
5	A'	2575	2345	20.11
6	A'	1627	1481	8.51
7	A'	1618	1473	7.19
8	A'	1552	1413	2.44
9	A'	1473	1341	10.27
10	A'	1294	1178	3.18
11	A'	1223	1113	5.51
12	A'	982	894	0.26
13	A'	808	736	2.81
14	A'	600	546	1.80
15	A'	377	344	0.52
16	A'	310	282	2.00
17	A'	241	220	2.79
18	A"	3242	2952	20.79
19	A"	3233	2943	0.03
20	A"	3169	2885	20.77
21	A"	1607	1463	2.95
22	A"	1605	1462	0.40
23	A"	1531	1394	2.02
24	A"	1448	1319	0.24
25	A"	1218	1109	1.97
26	A"	1043	949	0.23
27	A"	1014	923	1.27
28	A"	631	574	0.19
29	A"	237	216	0.02
30	A"	210	192	6.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.392	-2.157	0.000
C2	0.029	-1.090	0.000
C3	-0.436	0.311	0.000
C4	0.029	1.023	1.273
C5	0.029	1.023	-1.273
H6	-1.518	0.267	0.000
H7	-0.358	2.034	1.285
H8	-0.322	0.511	2.159
H9	1.110	1.070	1.314
H10	-0.358	2.034	-1.285
H11	-0.322	0.511	-2.159
H12	1.110	1.070	-1.314

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1275	2.6032	3.4448	3.4448	3.0859	4.4475	3.5053	3.5582	4.4475	3.5053	3.5582
C2	1.1275		1.4757	2.4667	2.4667	2.0576	3.3998	2.7100	2.7497	3.3998	2.7100	2.7497
C3	2.6032	1.4757		1.5311	1.5311	1.0835	2.1509	2.1708	2.1664	2.1509	2.1708	2.1664
C4	3.4448	2.4667	1.5311		2.5464	2.1420	1.0826	1.0817	1.0827	2.7780	3.4876	2.8046
C5	3.4448	2.4667	1.5311	2.5464		2.1420	2.7780	3.4876	2.8046	1.0826	1.0817	1.0827
H6	3.0859	2.0576	1.0835	2.1420	2.1420		2.4741	2.4799	3.0466	2.4741	2.4799	3.0466
H7	4.4475	3.3998	2.1509	1.0826	2.7780	2.4741		1.7563	1.7565	2.5703	3.7658	3.1372
H8	3.5053	2.7100	2.1708	1.0817	3.4876	2.4799	1.7563		1.7543	3.7658	4.3172	3.7982
H9	3.5582	2.7497	2.1664	1.0827	2.8046	3.0466	1.7565	1.7543		3.1372	3.7982	2.6287
H10	4.4475	3.3998	2.1509	2.7780	1.0826	2.4741	2.5703	3.7658	3.1372		1.7563	1.7565
H11	3.5053	2.7100	2.1708	3.4876	1.0817	2.4799	3.7658	4.3172	3.7982	1.7563		1.7543
H12	3.5582	2.7497	2.1664	2.8046	1.0827	3.0466	3.1372	3.7982	2.6287	1.7565	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.615	C2	C3	C4	110.227
C2	C3	C5	110.227	C2	C3	H6	106.012
C3	C4	H7	109.559	C3	C4	H8	111.204
C3	C4	H9	110.795	C3	C5	H10	109.559
C3	C5	H11	111.204	C3	C5	H12	110.795
C4	C3	C5	112.519	C4	C3	H6	108.813
C5	C3	H6	108.813	H7	C4	H8	108.484
H7	C4	H9	108.427	H8	C4	H9	108.295
H10	C5	H11	108.484	H10	C5	H12	108.427
H11	C5	H12	108.295

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

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.664
2	C	0.256
3	C	0.284
4	C	-0.967
5	C	-0.967
6	H	0.291
7	H	0.287
8	H	0.295
9	H	0.302
10	H	0.287
11	H	0.295
12	H	0.302

	x	y	z	Total
	-1.245	4.186	0.000	4.367
CHELPG
AIM
ESP

	x	y	z
x	6.427	-0.464	0.000
y	-0.464	8.695	0.000
z	0.000	0.000	7.178

<r²>	128.122
(<r²>)^1/2	11.319

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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