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	hartrees
Energy at 0K	-156.995992
Energy at 298.15K	-157.003825
HF Energy	-156.995992
Nuclear repulsion energy	116.396793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3128	18.98
2	A	3084	3042	4.76
3	A	3070	3028	31.39
4	A	3065	3023	47.82
5	A	3060	3018	10.68
6	A	3011	2970	10.29
7	A	2983	2942	29.95
8	A	2957	2916	26.55
9	A	1681	1658	9.20
10	A	1473	1452	4.35
11	A	1463	1443	5.65
12	A	1442	1423	3.30
13	A	1415	1395	1.13
14	A	1370	1351	1.11
15	A	1304	1286	2.24
16	A	1278	1260	2.43
17	A	1253	1236	0.06
18	A	1167	1151	0.36
19	A	1061	1046	2.77
20	A	1015	1001	2.56
21	A	997	984	9.86
22	A	957	944	3.57
23	A	892	880	36.12
24	A	845	834	2.42
25	A	774	763	3.72
26	A	634	626	8.13
27	A	422	416	0.81
28	A	305	300	0.42
29	A	231	228	0.02
30	A	106	104	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.732	-0.244	-0.297
C2	0.541	0.519	0.311
C3	-0.721	-0.300	0.338
C4	-1.869	0.020	-0.278
H5	-0.665	-1.242	0.904
H6	1.531	-0.517	-1.345
H7	2.651	0.366	-0.271
H8	1.933	-1.176	0.258
H9	0.802	0.820	1.345
H10	0.363	1.454	-0.251
H11	-1.968	0.945	-0.857
H12	-2.752	-0.624	-0.226

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5394	2.5343	3.6109	2.8608	1.1019	1.1021	1.1032	2.1655	2.1810	3.9267	4.5006
C2	1.5394		1.5050	2.5307	2.2154	2.1898	2.1935	2.1942	1.1077	1.1045	2.8000	3.5268
C3	2.5343	1.5050		1.3416	1.0999	2.8193	3.4899	2.7958	2.1419	2.1441	2.1292	2.1325
C4	3.6109	2.5307	1.3416		2.1066	3.6037	4.5326	4.0216	3.2258	2.6528	1.0958	1.0938
H5	2.8608	2.2154	1.0999	2.1066		3.2256	3.8673	2.6782	2.5683	3.1072	3.0951	2.4522
H6	1.1019	2.1898	2.8193	3.6037	3.2256		1.7847	1.7789	3.0906	2.5385	3.8236	4.4277
H7	1.1021	2.1935	3.4899	4.5326	3.8673	1.7847		1.7805	2.4967	2.5331	4.6914	5.4922
H8	1.1032	2.1942	2.7958	4.0216	2.6782	1.7789	1.7805		2.5384	3.1045	4.5782	4.7421
H9	2.1655	1.1077	2.1419	3.2258	2.5683	3.0906	2.4967	2.5384		1.7720	3.5402	4.1449
H10	2.1810	1.1045	2.1441	2.6528	3.1072	2.5385	2.5331	3.1045	1.7720		2.4615	3.7440
H11	3.9267	2.8000	2.1292	1.0958	3.0951	3.8236	4.6914	4.5782	3.5402	2.4615		1.8637
H12	4.5006	3.5268	2.1325	1.0938	2.4522	4.4277	5.4922	4.7421	4.1449	3.7440	1.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.697	C1	C2	H9	108.690
C1	C2	H10	110.074	C2	C1	H6	110.922
C2	C1	H7	111.200	C2	C1	H8	111.194
C2	C3	C4	125.403	C2	C3	H5	115.649
C3	C2	H9	109.182	C3	C2	H10	109.543
C3	C4	H11	121.420	C3	C4	H12	121.903
C4	C3	H5	118.942	H6	C1	H7	108.139
H6	C1	H8	107.550	H7	C1	H8	107.676
H9	C2	H10	106.454	H11	C4	H12	116.677

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.366
2	C	-0.254
3	C	-0.024
4	C	-0.269
5	H	0.093
6	H	0.130
7	H	0.120
8	H	0.121
9	H	0.124
10	H	0.115
11	H	0.102
12	H	0.107

	x	y	z
x	8.626	0.048	0.949
y	0.048	5.781	-0.671
z	0.949	-0.671	5.230

<r²>	103.614
(<r²>)^1/2	10.179

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

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

States and conformations

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