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	hartrees
Energy at 0K	-157.046219
Energy at 298.15K	-157.054059
HF Energy	-157.046219
Nuclear repulsion energy	116.768056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3123	15.81
2	A	3059	3039	5.22
3	A	3043	3023	35.30
4	A	3039	3019	26.79
5	A	3031	3012	22.16
6	A	2985	2966	8.28
7	A	2964	2945	30.48
8	A	2940	2920	22.05
9	A	1655	1645	15.88
10	A	1452	1443	5.99
11	A	1443	1434	6.89
12	A	1425	1416	4.46
13	A	1404	1395	1.68
14	A	1352	1343	2.03
15	A	1293	1285	1.44
16	A	1273	1265	1.27
17	A	1245	1237	0.18
18	A	1161	1153	0.41
19	A	1055	1048	3.66
20	A	1008	1001	3.07
21	A	992	986	11.70
22	A	953	947	2.43
23	A	903	897	42.29
24	A	840	834	2.80
25	A	769	764	3.51
26	A	635	631	10.77
27	A	419	417	0.81
28	A	304	302	0.56
29	A	223	222	0.03
30	A	105	105	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.243	-0.295
C2	0.539	0.518	0.310
C3	-0.719	-0.299	0.334
C4	-1.863	0.020	-0.277
H5	-0.665	-1.239	0.897
H6	1.531	-0.511	-1.342
H7	2.643	0.366	-0.264
H8	1.926	-1.173	0.257
H9	0.796	0.813	1.342
H10	0.360	1.449	-0.249
H11	-1.962	0.944	-0.852
H12	-2.741	-0.625	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5358	2.5274	3.6010	2.8533	1.0988	1.0989	1.0998	2.1595	2.1761	3.9165	4.4861
C2	1.5358		1.4999	2.5219	2.2090	2.1845	2.1866	2.1879	1.1040	1.1011	2.7905	3.5137
C3	2.5274	1.4999		1.3360	1.0967	2.8138	3.4790	2.7867	2.1325	2.1361	2.1213	2.1229
C4	3.6010	2.5219	1.3360		2.0975	3.5969	4.5194	4.0083	3.2124	2.6432	1.0928	1.0905
H5	2.8533	2.2090	1.0967	2.0975		3.2195	3.8557	2.6698	2.5581	3.0972	3.0836	2.4383
H6	1.0988	2.1845	2.8138	3.5969	3.2195		1.7797	1.7747	3.0819	2.5315	3.8161	4.4173
H7	1.0989	2.1866	3.4790	4.5194	3.8557	1.7797		1.7758	2.4884	2.5271	4.6788	5.4745
H8	1.0998	2.1879	2.7867	4.0083	2.6698	1.7747	1.7758		2.5302	3.0961	4.5642	4.7237
H9	2.1595	1.1040	2.1325	3.2124	2.5581	3.0819	2.4884	2.5302		1.7681	3.5268	4.1267
H10	2.1761	1.1011	2.1361	2.6432	3.0972	2.5315	2.5271	3.0961	1.7681		2.4523	3.7309
H11	3.9165	2.7905	2.1213	1.0928	3.0836	3.8161	4.6788	4.5642	3.5268	2.4523		1.8603
H12	4.4861	3.5137	2.1229	1.0905	2.4383	4.4173	5.4745	4.7237	4.1267	3.7309	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.725	C1	C2	H9	108.676
C1	C2	H10	110.142	C2	C1	H6	110.933
C2	C1	H7	111.098	C2	C1	H8	111.148
C2	C3	C4	125.473	C2	C3	H5	115.715
C3	C2	H9	109.020	C3	C2	H10	109.475
C3	C4	H11	121.388	C3	C4	H12	121.738
C4	C3	H5	118.808	H6	C1	H7	108.146
H6	C1	H8	107.635	H7	C1	H8	107.729
H9	C2	H10	106.607	H11	C4	H12	116.874

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: PBEPBE/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	C	-0.696
2	C	-0.038
3	C	-0.232
4	C	-0.830
5	H	0.370
6	H	0.222
7	H	0.175
8	H	0.201
9	H	0.161
10	H	0.150
11	H	0.211
12	H	0.306

	x	y	z	Total
	0.431	0.072	0.108	0.450
CHELPG
AIM
ESP

	x	y	z
x	10.318	-0.143	0.605
y	-0.143	7.336	-0.220
z	0.605	-0.220	7.114

<r²>	103.643
(<r²>)^1/2	10.181

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)